CID 3801098

138485-81-1

Structural Information

Molecular Formula
C10H12O2S
SMILES
CSC1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKey
ASTVFRXZLBGVRL-UHFFFAOYSA-N
Compound name
3-(4-methylsulfanylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

196.0558 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 140.7
[M+Na]+ 219.045018 148.2
[M-H]- 195.048524 143.2
[M+NH4]+ 214.089623 160.1
[M+K]+ 235.018958 145.0
[M+H-H2O]+ 179.053060 135.1
[M+HCOO]- 241.054001 157.7
[M+CH3COO]- 255.069651 180.6
[M+Na-2H]- 217.030466 142.8
[M]+ 196.05525142 143.2
[M]- 196.05634858 143.2
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

patents stripe