CID 199829

5083-00-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC(=O)NC(C)(C#N)C1=CC=CC=C1

InChI

InChI=1S/C11H12N2O/c1-9(14)13-11(2,8-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

InChIKey

ZACKFNNGIAQEBM-UHFFFAOYSA-N

Compound name

N-(1-cyano-1-phenylethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 188.09496 Da
Monoisotopic Mass: 1.2
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]+	189.102236	147.9
[M+Na]+	211.084178	156.1
[M-H]-	187.087684	150.9
[M+NH4]+	206.128783	165.1
[M+K]+	227.058118	153.5
[M+H-H2O]+	171.092220	135.4
[M+HCOO]-	233.093161	166.9
[M+CH3COO]-	247.108811	196.9
[M+Na-2H]-	209.069626	153.5
[M]+	188.09441142	142.0
[M]-	188.09550858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe