PubChemLite - 71042-69-8 (C21H19N3O8S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=C2)S(=O)(=O)O)OC1=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C

InChI

InChI=1S/C21H19N3O8S2/c1-3-23-18-12-16(34(29,30)31)8-10-19(18)32-20(23)11-9-17-13(2)22-24(21(17)25)14-4-6-15(7-5-14)33(26,27)28/h4-12H,3H2,1-2H3,(H,26,27,28)(H,29,30,31)

InChIKey

MMSRNPCMCXOHKO-UHFFFAOYSA-N

Compound name

3-ethyl-2-[2-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]ethylidene]-1,3-benzoxazole-5-sulfonic 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]+	506.06865	218.3
[M+Na]+	528.05059	227.7
[M-H]-	504.05409	224.5
[M+NH4]+	523.09519	223.9
[M+K]+	544.02453	222.8
[M+H-H2O]+	488.05863	214.2
[M+HCOO]-	550.05957	222.6
[M+CH3COO]-	564.07522	229.8
[M+Na-2H]-	526.03604	217.3
[M]+	505.06082	224.8
[M]-	505.06192	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.06865

218.3

[M+Na]+

528.05059

227.7

[M-H]-

504.05409

224.5

[M+NH4]+

523.09519

223.9

[M+K]+

544.02453

222.8

[M+H-H2O]+

488.05863

214.2

[M+HCOO]-

550.05957

222.6

[M+CH3COO]-

564.07522

229.8

[M+Na-2H]-

526.03604

217.3

[M]+

505.06082

224.8

[M]-

505.06192

224.8

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

71042-69-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe