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

literature stripe

Patent stripe

patents stripe