CID 80942

6469-85-8

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

24
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 154.5
[M+Na]+ 286.99042 169.9
[M+NH4]+ 282.03502 164.1
[M+K]+ 302.96436 160.0
[M-H]- 262.99392 159.1
[M+Na-2H]- 284.97587 163.5
[M]+ 264.00065 159.0
[M]- 264.00175 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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