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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.