CID 54422

79691-33-1

Structural Information

Molecular Formula

C₉H₇N₃

SMILES

CN1C=CC=C1C=C(C#N)C#N

InChI

InChI=1S/C9H7N3/c1-12-4-2-3-9(12)5-8(6-10)7-11/h2-5H,1H3

InChIKey

WFEIGTSOOZKIFL-UHFFFAOYSA-N

Compound name

2-[(1-methylpyrrol-2-yl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 157.064 Da
Monoisotopic Mass: 0.8
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]+	158.071276	147.8
[M+Na]+	180.053218	157.6
[M-H]-	156.056724	150.0
[M+NH4]+	175.097823	161.6
[M+K]+	196.027158	154.2
[M+H-H2O]+	140.061260	131.6
[M+HCOO]-	202.062201	160.0
[M+CH3COO]-	216.077851	211.4
[M+Na-2H]-	178.038666	149.0
[M]+	157.06345142	139.4
[M]-	157.06454858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe