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 143.9
[M+Na]+ 250.99039 153.2
[M-H]- 226.99389 146.9
[M+NH4]+ 246.03499 163.1
[M+K]+ 266.96433 147.7
[M+H-H2O]+ 210.99843 139.8
[M+HCOO]- 272.99937 156.7
[M+CH3COO]- 287.01502 184.7
[M+Na-2H]- 248.97584 145.1
[M]+ 228.00062 148.0
[M]- 228.00172 148.0
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.