CID 74170

2,4-pentadienenitrile

Structural Information

Molecular Formula

SMILES

C=CC=CC#N

InChI

InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2

InChIKey

STSRVFAXSLNLLI-UHFFFAOYSA-N

Compound name

penta-2,4-dienenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 623
Patents: 79.0422 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]+	80.049476	116.5
[M+Na]+	102.03142	127.6
[M+NH4]+	97.076023	121.6
[M+K]+	118.00536	118.2
[M-H]-	78.034924	109.5
[M+Na-2H]-	100.01687	119.2
[M]+	79.041651	115.1
[M]-	79.042749	115.1

Literature stripe

literature stripe

Patent stripe

patents stripe