CID 503517

Chembl165038

Structural Information

Molecular Formula
C19H16ClNO4S2
SMILES
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C19H16ClNO4S2/c1-11-9-17(12(2)8-14(11)20)27(24,25)21-15-10-16(26-18(15)19(22)23)13-6-4-3-5-7-13/h3-10,21H,1-2H3,(H,22,23)
InChIKey
BHKHERHIEAOOFN-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

421.02094 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.02822 195.3
[M+Na]+ 444.01016 204.8
[M-H]- 420.01366 204.7
[M+NH4]+ 439.05476 208.1
[M+K]+ 459.98410 197.0
[M+H-H2O]+ 404.01820 189.7
[M+HCOO]- 466.01914 203.4
[M+CH3COO]- 480.03479 219.9
[M+Na-2H]- 441.99561 193.8
[M]+ 421.02039 201.8
[M]- 421.02149 201.8
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