CID 503525

Chembl435857

Structural Information

Molecular Formula
C18H14ClNO4S2
SMILES
CC1=C(C=CC(=C1)Cl)S(=O)(=O)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H14ClNO4S2/c1-11-9-13(19)7-8-16(11)26(23,24)20-14-10-15(25-17(14)18(21)22)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)
InChIKey
MNHXBYXMXSZEQV-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

407.00528 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.01256 191.4
[M+Na]+ 429.99450 200.7
[M-H]- 405.99800 200.7
[M+NH4]+ 425.03910 204.6
[M+K]+ 445.96844 193.1
[M+H-H2O]+ 390.00254 185.8
[M+HCOO]- 452.00348 200.0
[M+CH3COO]- 466.01913 215.8
[M+Na-2H]- 427.97995 191.0
[M]+ 407.00473 197.2
[M]- 407.00583 197.2
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