CID 10994

Glutaronitrile

Structural Information

Molecular Formula

C₅H₆N₂

SMILES

C(CC#N)CC#N

InChI

InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2

InChIKey

ZTOMUSMDRMJOTH-UHFFFAOYSA-N

Compound name

pentanedinitrile

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 9
References: 20920
Patents: 94.0531 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]+	95.060376	130.4
[M+Na]+	117.04232	139.8
[M-H]-	93.045824	132.9
[M+NH4]+	112.08692	146.1
[M+K]+	133.01626	139.0
[M+H-H2O]+	77.050360	116.7
[M+HCOO]-	139.05130	143.9
[M+CH3COO]-	153.06695	204.9
[M+Na-2H]-	115.02777	135.1
[M]+	94.052551	123.3
[M]-	94.053649	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe