CID 271499

2-(phenylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
CC(C(=O)O)SC1=CC=CC=C1
InChI
InChI=1S/C9H10O2S/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey
SMVCUJHUXYLBIQ-UHFFFAOYSA-N
Compound name
2-phenylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

511
Patents

182.04015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.047426 137.1
[M+Na]+ 205.029368 143.9
[M-H]- 181.032874 139.6
[M+NH4]+ 200.073973 156.7
[M+K]+ 221.003308 141.4
[M+H-H2O]+ 165.037410 131.6
[M+HCOO]- 227.038351 153.5
[M+CH3COO]- 241.054001 177.4
[M+Na-2H]- 203.014816 139.3
[M]+ 182.03960142 138.3
[M]- 182.04069858 138.3
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