CID 80942

Benzoic acid, 2-[(4-chlorophenyl)thio]-

Structural Information

Molecular Formula
C13H9ClO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H9ClO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)
InChIKey
NKMIZDAAUIGVMP-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

264.0012 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00848 152.8
[M+Na]+ 286.99042 162.1
[M-H]- 262.99392 158.9
[M+NH4]+ 282.03502 170.2
[M+K]+ 302.96436 156.0
[M+H-H2O]+ 246.99846 147.3
[M+HCOO]- 308.99940 166.1
[M+CH3COO]- 323.01505 190.3
[M+Na-2H]- 284.97587 155.2
[M]+ 264.00065 156.4
[M]- 264.00175 156.4
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