CID 21117552

Dtxsid80886288

Structural Information

Molecular Formula
C20H22N4O12S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2OC)OC)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C20H22N4O12S3/c1-12-19(22-21-15-10-18(38(28,29)30)17(35-3)11-16(15)34-2)20(25)24(23-12)13-4-6-14(7-5-13)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)
InChIKey
FFCPQIVLISKGAB-UHFFFAOYSA-N
Compound name
2,4-dimethoxy-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0396 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.04688 234.0
[M+Na]+ 629.02882 237.7
[M-H]- 605.03232 239.2
[M+NH4]+ 624.07342 234.0
[M+K]+ 645.00276 233.8
[M+H-H2O]+ 589.03686 226.2
[M+HCOO]- 651.03780 238.9
[M+CH3COO]- 665.05345 252.7
[M+Na-2H]- 627.01427 241.6
[M]+ 606.03905 244.0
[M]- 606.04015 244.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.