CID 220029

Methyl 3-(benzylthio)-2-methylpropionate

Structural Information

Molecular Formula
C12H16O2S
SMILES
CC(CSCC1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C12H16O2S/c1-10(12(13)14-2)8-15-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
VIAAAKCYRCELPR-UHFFFAOYSA-N
Compound name
methyl 3-benzylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0871 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09438 150.6
[M+Na]+ 247.07632 156.6
[M-H]- 223.07982 153.9
[M+NH4]+ 242.12092 169.3
[M+K]+ 263.05026 154.3
[M+H-H2O]+ 207.08436 144.2
[M+HCOO]- 269.08530 167.5
[M+CH3COO]- 283.10095 188.3
[M+Na-2H]- 245.06177 151.6
[M]+ 224.08655 154.6
[M]- 224.08765 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.