CID 61610044

5-chloro-2-(ethylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C9H9ClO2S
SMILES
CCSC1=C(C=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C9H9ClO2S/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
AOUUCNTYVWAIHC-UHFFFAOYSA-N
Compound name
5-chloro-2-ethylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.00117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00845 143.2
[M+Na]+ 238.99039 156.2
[M+NH4]+ 234.03499 152.0
[M+K]+ 254.96433 147.7
[M-H]- 214.99389 144.9
[M+Na-2H]- 236.97584 148.7
[M]+ 216.00062 146.3
[M]- 216.00172 146.3
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.