CID 4677535

4-[(4-chlorophenyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C13H9ClO2S
SMILES
C1=CC(=CC=C1C(=O)O)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H9ClO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
InChIKey
UWLBXSFDJVORCM-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

264.0012 Da
Monoisotopic Mass

4.7
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

No literature data available for this compound.

Patent stripe

patents stripe