CID 4961775

2-[(4-methylphenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1=CC=C(C=C1)SC(C)C(=O)O
InChI
InChI=1S/C10H12O2S/c1-7-3-5-9(6-4-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
InChIKey
QZQJNDLCXSAWEN-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

196.0558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 140.8
[M+Na]+ 219.045018 147.9
[M-H]- 195.048524 143.4
[M+NH4]+ 214.089623 160.0
[M+K]+ 235.018958 145.3
[M+H-H2O]+ 179.053060 135.3
[M+HCOO]- 241.054001 156.7
[M+CH3COO]- 255.069651 181.5
[M+Na-2H]- 217.030466 141.7
[M]+ 196.05525142 142.6
[M]- 196.05634858 142.6
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