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]+ 237.069226 157.7
[M+Na]+ 259.051168 166.2
[M-H]- 235.054674 161.4
[M+NH4]+ 254.095773 173.9
[M+K]+ 275.025108 163.8
[M+H-H2O]+ 219.059210 144.7
[M+HCOO]- 281.060151 172.4
[M+CH3COO]- 295.075801 203.0
[M+Na-2H]- 257.036616 158.7
[M]+ 236.06140142 155.4
[M]- 236.06249858 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.