CID 270959

2-(benzylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC(C(=O)O)SCC1=CC=CC=C1
InChI
InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey
QKHQITUHYKZKJI-UHFFFAOYSA-N
Compound name
2-benzylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

196.0558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06308 141.7
[M+Na]+ 219.04502 148.0
[M-H]- 195.04852 143.9
[M+NH4]+ 214.08962 160.6
[M+K]+ 235.01896 145.3
[M+H-H2O]+ 179.05306 136.0
[M+HCOO]- 241.05400 157.7
[M+CH3COO]- 255.06965 180.4
[M+Na-2H]- 217.03047 143.3
[M]+ 196.05525 143.2
[M]- 196.05635 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

literature stripe

Patent stripe

patents stripe