CID 5278710

Chembl191970

Structural Information

Molecular Formula
C18H15N3O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC=C(C=C2)C#N)C(=O)O
InChI
InChI=1S/C18H15N3O4S/c19-11-12-5-7-13(8-6-12)21-18(26)25-10-9-20-16(22)14-3-1-2-4-15(14)17(23)24/h1-8H,9-10H2,(H,20,22)(H,21,26)(H,23,24)
InChIKey
AEXNNWSTEPHKFW-UHFFFAOYSA-N
Compound name
2-[2-[(4-cyanophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.07834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08562 196.4
[M+Na]+ 392.06756 202.7
[M-H]- 368.07106 200.2
[M+NH4]+ 387.11216 205.8
[M+K]+ 408.04150 197.7
[M+H-H2O]+ 352.07560 181.5
[M+HCOO]- 414.07654 209.2
[M+CH3COO]- 428.09219 224.2
[M+Na-2H]- 390.05301 194.8
[M]+ 369.07779 192.2
[M]- 369.07889 192.2
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

No patent data available for this compound.