CID 67007994

954238-67-6

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)CC#N
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-10(9-11)7-8-14/h4-6,9H,7H2,1-3H3,(H,15,16)
InChIKey
WPLIXWVBCVJWSU-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-(cyanomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

232.12119 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 158.3
[M+Na]+ 255.110408 166.6
[M-H]- 231.113914 161.5
[M+NH4]+ 250.155013 174.3
[M+K]+ 271.084348 164.3
[M+H-H2O]+ 215.118450 145.7
[M+HCOO]- 277.119391 177.1
[M+CH3COO]- 291.135041 204.0
[M+Na-2H]- 253.095856 162.5
[M]+ 232.12064142 154.6
[M]- 232.12173858 154.6
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

patents stripe