CID 1515876

108168-88-3

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

CC(C)(C)NC(=O)CC#N

InChI

InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8/h4H2,1-3H3,(H,9,10)

InChIKey

DVQYNHDOQWPSTR-UHFFFAOYSA-N

Compound name

N-tert-butyl-2-cyanoacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 140.09496 Da
Monoisotopic Mass: 0.4
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]+	141.102236	133.5
[M+Na]+	163.084178	141.7
[M-H]-	139.087684	134.5
[M+NH4]+	158.128783	152.9
[M+K]+	179.058118	141.9
[M+H-H2O]+	123.092220	122.5
[M+HCOO]-	185.093161	152.5
[M+CH3COO]-	199.108811	189.8
[M+Na-2H]-	161.069626	139.1
[M]+	140.09441142	128.7
[M]-	140.09550858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe