PubChemLite - P-(4,5-dihydro-4-((2-methoxy-5-methyl-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-3-methyl-5-oxo-1h-pyrazol-1-yl)benzenesulphonic acid (C20H22N4O11S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C

InChI

InChI=1S/C20H22N4O11S3/c1-12-10-16(17(34-3)11-18(12)36(26,27)9-8-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-4-6-15(7-5-14)37(28,29)30/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)

InChIKey

ZLLJOZOHXNAJLK-UHFFFAOYSA-N

Compound name

4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	591.05202	232.6
[M+Na]+	613.03396	237.1
[M-H]-	589.03746	238.0
[M+NH4]+	608.07856	233.5
[M+K]+	629.00790	232.3
[M+H-H2O]+	573.04200	224.9
[M+HCOO]-	635.04294	237.3
[M+CH3COO]-	649.05859	250.5
[M+Na-2H]-	611.01941	239.3
[M]+	590.04419	241.5
[M]-	590.04529	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.05202

232.6

[M+Na]+

613.03396

237.1

[M-H]-

589.03746

238.0

[M+NH4]+

608.07856

233.5

[M+K]+

629.00790

232.3

[M+H-H2O]+

573.04200

224.9

[M+HCOO]-

635.04294

237.3

[M+CH3COO]-

649.05859

250.5

[M+Na-2H]-

611.01941

239.3

[M]+

590.04419

241.5

[M]-

590.04529

241.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

P-(4,5-dihydro-4-((2-methoxy-5-methyl-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-3-methyl-5-oxo-1h-pyrazol-1-yl)benzenesulphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe