CID 25275

10432-39-0

Structural Information

Molecular Formula

C₁₂H₁₀N₂

SMILES

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

InChI

InChI=1S/C12H10N2/c1-2-12(11(8-13)9-14)10-6-4-3-5-7-10/h3-7H,2H2,1H3

InChIKey

KCJFQVHZCRRSIG-UHFFFAOYSA-N

Compound name

2-(1-phenylpropylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 182.0844 Da
Monoisotopic Mass: 2.5
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]+	183.09168	157.8
[M+Na]+	205.07362	166.7
[M-H]-	181.07712	160.9
[M+NH4]+	200.11822	170.6
[M+K]+	221.04756	162.3
[M+H-H2O]+	165.08166	142.5
[M+HCOO]-	227.08260	169.3
[M+CH3COO]-	241.09825	215.3
[M+Na-2H]-	203.05907	158.9
[M]+	182.08385	148.8
[M]-	182.08495	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe