CID 5076772

2-(3-methoxy-phenyl)-succinonitrile

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

COC1=CC=CC(=C1)C(CC#N)C#N

InChI

InChI=1S/C11H10N2O/c1-14-11-4-2-3-9(7-11)10(8-13)5-6-12/h2-4,7,10H,5H2,1H3

InChIKey

NGFCCBPURFJNTA-UHFFFAOYSA-N

Compound name

2-(3-methoxyphenyl)butanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 186.07932 Da
Monoisotopic Mass: 1.3
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]+	187.08660	152.7
[M+Na]+	209.06854	162.3
[M-H]-	185.07204	156.1
[M+NH4]+	204.11314	165.7
[M+K]+	225.04248	158.9
[M+H-H2O]+	169.07658	137.6
[M+HCOO]-	231.07752	165.2
[M+CH3COO]-	245.09317	215.8
[M+Na-2H]-	207.05399	154.9
[M]+	186.07877	145.6
[M]-	186.07987	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe