CID 3439610

62176-42-5

Structural Information

Molecular Formula
C10H9ClO2S
SMILES
C=CCSC1=C(C=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C10H9ClO2S/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h2-4,6H,1,5H2,(H,12,13)
InChIKey
OFSPNRJNOMMPOM-UHFFFAOYSA-N
Compound name
5-chloro-2-prop-2-enylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.00117 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.00845 147.1
[M+Na]+ 250.99039 160.0
[M+NH4]+ 246.03499 155.6
[M+K]+ 266.96433 151.2
[M-H]- 226.99389 148.6
[M+Na-2H]- 248.97584 152.3
[M]+ 228.00062 150.1
[M]- 228.00172 150.1
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.