CID 85323

3-imino-3-phenylpropionitrile

Structural Information

Molecular Formula

C₉H₈N₂

SMILES

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

InChI

InChI=1S/C9H8N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,11H,6H2

InChIKey

MKPPZAOYAOGVLX-UHFFFAOYSA-N

Compound name

3-imino-3-phenylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 144.06874 Da
Monoisotopic Mass: 1.1
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]+	145.076016	133.8
[M+Na]+	167.057958	142.6
[M-H]-	143.061464	136.9
[M+NH4]+	162.102563	152.5
[M+K]+	183.031898	139.3
[M+H-H2O]+	127.066000	121.4
[M+HCOO]-	189.066941	154.7
[M+CH3COO]-	203.082591	190.0
[M+Na-2H]-	165.043406	140.2
[M]+	144.06819142	126.7
[M]-	144.06928858	126.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe