CID 37284

(phenylthio)acetic acid 2-(dimethylamino)-1-methylethyl ester

Structural Information

Molecular Formula
C13H19NO2S
SMILES
CC(CN(C)C)OC(=O)CSC1=CC=CC=C1
InChI
InChI=1S/C13H19NO2S/c1-11(9-14(2)3)16-13(15)10-17-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKey
KBMNZFKXMZBZQO-UHFFFAOYSA-N
Compound name
1-(dimethylamino)propan-2-yl 2-phenylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.11365 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 159.5
[M+Na]+ 276.10287 164.1
[M-H]- 252.10637 163.9
[M+NH4]+ 271.14747 177.1
[M+K]+ 292.07681 162.9
[M+H-H2O]+ 236.11091 152.1
[M+HCOO]- 298.11185 177.3
[M+CH3COO]- 312.12750 199.6
[M+Na-2H]- 274.08832 159.7
[M]+ 253.11310 164.3
[M]- 253.11420 164.3
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.