CID 503526

Chembl167790

Structural Information

Molecular Formula
C19H17NO4S2
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C19H17NO4S2/c1-12-8-9-17(13(2)10-12)26(23,24)20-15-11-16(25-18(15)19(21)22)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,21,22)
InChIKey
RDJAWWYVMFGZHT-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

387.0599 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.06718 189.4
[M+Na]+ 410.04912 197.7
[M-H]- 386.05262 198.3
[M+NH4]+ 405.09372 202.4
[M+K]+ 426.02306 191.0
[M+H-H2O]+ 370.05716 182.6
[M+HCOO]- 432.05810 202.0
[M+CH3COO]- 446.07375 215.2
[M+Na-2H]- 408.03457 188.8
[M]+ 387.05935 193.3
[M]- 387.06045 193.3
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