CID 24279135

3-[(3-chlorophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C9H9ClO2S
SMILES
C1=CC(=CC(=C1)Cl)SCCC(=O)O
InChI
InChI=1S/C9H9ClO2S/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey
LBNJHWGKGWWFGN-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

216.00117 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00845 141.0
[M+Na]+ 238.99039 149.6
[M-H]- 214.99389 143.7
[M+NH4]+ 234.03499 160.5
[M+K]+ 254.96433 144.9
[M+H-H2O]+ 198.99843 136.7
[M+HCOO]- 260.99937 153.9
[M+CH3COO]- 275.01502 181.5
[M+Na-2H]- 236.97584 143.3
[M]+ 216.00062 145.1
[M]- 216.00172 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe