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 164.2
[M+Na]+ 273.06682 172.8
[M-H]- 249.07032 167.9
[M+NH4]+ 268.11142 180.1
[M+K]+ 289.04076 170.3
[M+H-H2O]+ 233.07486 151.5
[M+HCOO]- 295.07580 178.2
[M+CH3COO]- 309.09145 205.2
[M+Na-2H]- 271.05227 166.2
[M]+ 250.07705 162.2
[M]- 250.07815 162.2
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.