CID 199801

5009-07-4

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

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

InChI

InChI=1S/C12H14N2O/c1-3-12(9-13,14-10(2)15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,14,15)

InChIKey

XXJOYBGWMQMEQQ-UHFFFAOYSA-N

Compound name

N-(1-cyano-1-phenylpropyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 202.11061 Da
Monoisotopic Mass: 1.7
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]+	203.11789	151.9
[M+Na]+	225.09983	159.7
[M-H]-	201.10333	154.7
[M+NH4]+	220.14443	168.6
[M+K]+	241.07377	156.9
[M+H-H2O]+	185.10787	139.2
[M+HCOO]-	247.10881	170.6
[M+CH3COO]-	261.12446	199.6
[M+Na-2H]-	223.08528	157.1
[M]+	202.11006	146.3
[M]-	202.11116	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe