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 138.7
[M+Na]+ 224.97475 152.0
[M+NH4]+ 220.01935 147.8
[M+K]+ 240.94869 143.8
[M-H]- 200.97825 140.5
[M+Na-2H]- 222.96020 144.5
[M]+ 201.98498 141.9
[M]- 201.98608 141.9
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.