CID 23000612

439118-51-1

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CC(C)(C)OC(=O)NCC1=CC=CC=C1C#N

InChI

InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,9H2,1-3H3,(H,15,16)

InChIKey

UVSPFCKIIRSFTO-UHFFFAOYSA-N

Compound name

tert-butyl N-[(2-cyanophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 232.12119 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe