CID 3040428

Brn 2282964

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
CC(C#N)SC1=CC=CC=C1OC(=O)NC
InChI
InChI=1S/C11H12N2O2S/c1-8(7-12)16-10-6-4-3-5-9(10)15-11(14)13-2/h3-6,8H,1-2H3,(H,13,14)
InChIKey
BLRXKIKUJKJDHJ-UHFFFAOYSA-N
Compound name
[2-(1-cyanoethylsulfanyl)phenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06195 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 157.7
[M+Na]+ 259.05117 166.2
[M-H]- 235.05467 161.4
[M+NH4]+ 254.09577 173.9
[M+K]+ 275.02511 163.8
[M+H-H2O]+ 219.05921 144.7
[M+HCOO]- 281.06015 172.4
[M+CH3COO]- 295.07580 203.0
[M+Na-2H]- 257.03662 158.7
[M]+ 236.06140 155.4
[M]- 236.06250 155.4
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.