CID 503531

Chembl424194

Structural Information

Molecular Formula
C19H14ClNO3S
SMILES
CN(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H14ClNO3S/c1-21(18(22)13-7-9-14(20)10-8-13)15-11-16(25-17(15)19(23)24)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24)
InChIKey
RYHAJFGPWHUPHK-UHFFFAOYSA-N
Compound name
3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

371.0383 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04558 185.3
[M+Na]+ 394.02752 193.2
[M-H]- 370.03102 196.0
[M+NH4]+ 389.07212 200.1
[M+K]+ 410.00146 187.7
[M+H-H2O]+ 354.03556 178.5
[M+HCOO]- 416.03650 199.6
[M+CH3COO]- 430.05215 214.8
[M+Na-2H]- 392.01297 182.9
[M]+ 371.03775 190.7
[M]- 371.03885 190.7
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