CID 292540

2-[(2-phenylethyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
C1=CC=C(C=C1)CCSCC(=O)O
InChI
InChI=1S/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKey
KLWBFPUIFBSIJV-UHFFFAOYSA-N
Compound name
2-(2-phenylethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

39
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 141.4
[M+Na]+ 219.04502 148.0
[M-H]- 195.04852 143.5
[M+NH4]+ 214.08962 160.4
[M+K]+ 235.01896 144.8
[M+H-H2O]+ 179.05306 135.6
[M+HCOO]- 241.05400 158.5
[M+CH3COO]- 255.06965 179.5
[M+Na-2H]- 217.03047 144.1
[M]+ 196.05525 143.5
[M]- 196.05635 143.5
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