CID 4702

3-phenyl-2-sulfanylpropanoic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1=CC=C(C=C1)CC(C(=O)O)S
InChI
InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)
InChIKey
HGIOOMCLOWLFTJ-UHFFFAOYSA-N
Compound name
3-phenyl-2-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

232
Patents

182.04015 Da
Monoisotopic Mass

2.1
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