CID 5278739

Chembl191644

Structural Information

Molecular Formula
C18H17ClN2O4S
SMILES
CC(COC(=S)NC1=CC=C(C=C1)Cl)NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H17ClN2O4S/c1-11(10-25-18(26)21-13-8-6-12(19)7-9-13)20-16(22)14-4-2-3-5-15(14)17(23)24/h2-9,11H,10H2,1H3,(H,20,22)(H,21,26)(H,23,24)
InChIKey
XXEVAOCHQSJEMV-UHFFFAOYSA-N
Compound name
2-[1-[(4-chlorophenyl)carbamothioyloxy]propan-2-ylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.05975 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06703 187.7
[M+Na]+ 415.04897 192.0
[M-H]- 391.05247 192.7
[M+NH4]+ 410.09357 198.6
[M+K]+ 431.02291 186.7
[M+H-H2O]+ 375.05701 180.7
[M+HCOO]- 437.05795 199.0
[M+CH3COO]- 451.07360 218.8
[M+Na-2H]- 413.03442 186.1
[M]+ 392.05920 191.2
[M]- 392.06030 191.2
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.