CID 3040429

Brn 2284890

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CC(C)(C#N)SC1=CC=CC=C1OC(=O)NC
InChI
InChI=1S/C12H14N2O2S/c1-12(2,8-13)17-10-7-5-4-6-9(10)16-11(15)14-3/h4-7H,1-3H3,(H,14,15)
InChIKey
PXBUQFACPNYYJB-UHFFFAOYSA-N
Compound name
[2-(2-cyanopropan-2-ylsulfanyl)phenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 154.1
[M+Na]+ 273.06682 163.6
[M+NH4]+ 268.11142 158.0
[M+K]+ 289.04076 154.1
[M-H]- 249.07032 148.2
[M+Na-2H]- 271.05227 156.7
[M]+ 250.07705 153.3
[M]- 250.07815 153.3
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.