CID 365788

Nsc633863

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CN(C(CCC1=CC=CC=C1)C#N)C(=O)OC
InChI
InChI=1S/C13H16N2O2/c1-15(13(16)17-2)12(10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKey
DTIXXWSJMPFGHV-UHFFFAOYSA-N
Compound name
methyl N-(1-cyano-3-phenylpropyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.12119 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 156.5
[M+Na]+ 255.11041 163.5
[M-H]- 231.11391 160.2
[M+NH4]+ 250.15501 172.5
[M+K]+ 271.08435 162.0
[M+H-H2O]+ 215.11845 142.8
[M+HCOO]- 277.11939 176.2
[M+CH3COO]- 291.13504 207.2
[M+Na-2H]- 253.09586 159.1
[M]+ 232.12064 153.5
[M]- 232.12174 153.5
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.