CID 5278704

Chembl194230

Structural Information

Molecular Formula
C17H15ClN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C17H15ClN2O4S/c18-11-4-3-5-12(10-11)20-17(25)24-9-8-19-15(21)13-6-1-2-7-14(13)16(22)23/h1-7,10H,8-9H2,(H,19,21)(H,20,25)(H,22,23)
InChIKey
YZOAYZWENWCKBZ-UHFFFAOYSA-N
Compound name
2-[2-[(3-chlorophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0441 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05138 183.6
[M+Na]+ 401.03332 188.7
[M-H]- 377.03682 188.7
[M+NH4]+ 396.07792 195.1
[M+K]+ 417.00726 182.9
[M+H-H2O]+ 361.04136 176.6
[M+HCOO]- 423.04230 196.2
[M+CH3COO]- 437.05795 214.9
[M+Na-2H]- 399.01877 183.4
[M]+ 378.04355 187.3
[M]- 378.04465 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

No patent data available for this compound.