CID 545844

Tert-butyl n-(cyanomethyl)carbamate

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

CC(C)(C)OC(=O)NCC#N

InChI

InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)

InChIKey

SMZKPZXYDDZDJG-UHFFFAOYSA-N

Compound name

tert-butyl N-(cyanomethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 264
Patents: 156.08987 Da
Monoisotopic Mass: 0.7
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]+	157.097146	135.8
[M+Na]+	179.079088	144.0
[M-H]-	155.082594	136.8
[M+NH4]+	174.123693	154.7
[M+K]+	195.053028	144.7
[M+H-H2O]+	139.087130	124.7
[M+HCOO]-	201.088071	155.1
[M+CH3COO]-	215.103721	191.0
[M+Na-2H]-	177.064536	141.5
[M]+	156.08932142	132.2
[M]-	156.09041858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe