CID 176977

18270-61-6

Structural Information

Molecular Formula

C₁₀H₅ClN₂

SMILES

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

InChI

InChI=1S/C10H5ClN2/c11-10(9(6-12)7-13)8-4-2-1-3-5-8/h1-5H

InChIKey

HGWXUOJXKLGEAF-UHFFFAOYSA-N

Compound name

2-[chloro(phenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 188.01413 Da
Monoisotopic Mass: 2.4
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]+	189.02141	155.8
[M+Na]+	211.00335	166.1
[M-H]-	187.00685	159.1
[M+NH4]+	206.04795	169.1
[M+K]+	226.97729	160.4
[M+H-H2O]+	171.01139	141.5
[M+HCOO]-	233.01233	164.8
[M+CH3COO]-	247.02798	213.9
[M+Na-2H]-	208.98880	157.3
[M]+	188.01358	147.7
[M]-	188.01468	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe