CID 15954819

Schembl6815085

Structural Information

Molecular Formula
C16H14ClN3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C16H14ClN3O3S/c1-9(21)18-10-2-4-11(5-3-10)19-16(24)20-12-6-7-13(15(22)23)14(17)8-12/h2-8H,1H3,(H,18,21)(H,22,23)(H2,19,20,24)
InChIKey
HFOFVIVGYAEWAV-UHFFFAOYSA-N
Compound name
4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

363.04443 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05171 180.7
[M+Na]+ 386.03365 186.5
[M-H]- 362.03715 186.3
[M+NH4]+ 381.07825 192.8
[M+K]+ 402.00759 180.3
[M+H-H2O]+ 346.04169 173.9
[M+HCOO]- 408.04263 194.3
[M+CH3COO]- 422.05828 216.4
[M+Na-2H]- 384.01910 180.7
[M]+ 363.04388 182.3
[M]- 363.04498 182.3
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

patents stripe