CID 506525

Chembl166740

Structural Information

Molecular Formula
C19H17NO6S3
SMILES
CC1=CC=CC=C1S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C19H17NO6S3/c1-12-5-3-4-6-17(12)29(25,26)20-15-11-16(27-18(15)19(21)22)13-7-9-14(10-8-13)28(2,23)24/h3-11,20H,1-2H3,(H,21,22)
InChIKey
DQDZZXKMHJAUQM-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

451.0218 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.02908 205.4
[M+Na]+ 474.01102 212.7
[M-H]- 450.01452 212.6
[M+NH4]+ 469.05562 214.9
[M+K]+ 489.98496 205.0
[M+H-H2O]+ 434.01906 198.9
[M+HCOO]- 496.02000 211.4
[M+CH3COO]- 510.03565 223.1
[M+Na-2H]- 471.99647 207.2
[M]+ 451.02125 209.1
[M]- 451.02235 209.1
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.