CID 9991796

91702-98-6

Structural Information

Molecular Formula
C12H14O3S
SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
InChIKey
BCAAXVOKLXDSPD-UHFFFAOYSA-N
Compound name
2-(acetylsulfanylmethyl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

238.06636 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.07364 153.4
[M+Na]+ 261.05558 158.7
[M-H]- 237.05908 155.3
[M+NH4]+ 256.10018 170.4
[M+K]+ 277.02952 155.9
[M+H-H2O]+ 221.06362 147.2
[M+HCOO]- 283.06456 168.1
[M+CH3COO]- 297.08021 187.7
[M+Na-2H]- 259.04103 152.9
[M]+ 238.06581 155.6
[M]- 238.06691 155.6
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