CID 3008421

Chembl167283

Structural Information

Molecular Formula
C18H13ClN2O3S
SMILES
C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)O)NC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClN2O3S/c19-12-6-8-13(9-7-12)20-18(24)21-14-10-15(25-16(14)17(22)23)11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,20,21,24)
InChIKey
JYPSLSKJZFPZLL-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)carbamoylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

372.03354 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04082 184.2
[M+Na]+ 395.02276 191.6
[M-H]- 371.02626 193.5
[M+NH4]+ 390.06736 198.1
[M+K]+ 410.99670 184.9
[M+H-H2O]+ 355.03080 177.4
[M+HCOO]- 417.03174 199.4
[M+CH3COO]- 431.04739 213.2
[M+Na-2H]- 393.00821 183.9
[M]+ 372.03299 187.3
[M]- 372.03409 187.3
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