CID 91881195

2-chloro-3-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C8H7ClO2S
SMILES
CSC1=CC=CC(=C1Cl)C(=O)O
InChI
InChI=1S/C8H7ClO2S/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
SPILZNXIVVCKEG-UHFFFAOYSA-N
Compound name
2-chloro-3-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.98553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.99281 135.7
[M+Na]+ 224.97475 145.6
[M-H]- 200.97825 139.0
[M+NH4]+ 220.01935 156.1
[M+K]+ 240.94869 141.2
[M+H-H2O]+ 184.98279 131.9
[M+HCOO]- 246.98373 148.9
[M+CH3COO]- 260.99938 179.6
[M+Na-2H]- 222.96020 138.0
[M]+ 201.98498 139.8
[M]- 201.98608 139.8
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

No patent data available for this compound.