CID 62313508

Tert-butyl 3-cyanobenzylcarbamate

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C#N
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3,(H,15,16)
InChIKey
NPPAYBVYRFLZMY-UHFFFAOYSA-N
Compound name
tert-butyl N-[(3-cyanophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

232.12119 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 155.6
[M+Na]+ 255.11041 165.6
[M+NH4]+ 250.15501 159.1
[M+K]+ 271.08435 157.2
[M-H]- 231.11391 149.5
[M+Na-2H]- 253.09586 158.3
[M]+ 232.12064 154.3
[M]- 232.12174 154.3
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