CID 17813

2834-10-8

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

COC1=CC=CC=C1C=C(C#N)C#N

InChI

InChI=1S/C11H8N2O/c1-14-11-5-3-2-4-10(11)6-9(7-12)8-13/h2-6H,1H3

InChIKey

YCZZNGRKFVBLDL-UHFFFAOYSA-N

Compound name

2-[(2-methoxyphenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 94
Patents: 184.06366 Da
Monoisotopic Mass: 1.8
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]+	185.07094	154.1
[M+Na]+	207.05288	164.0
[M-H]-	183.05638	157.6
[M+NH4]+	202.09748	167.2
[M+K]+	223.02682	160.1
[M+H-H2O]+	167.06092	139.1
[M+HCOO]-	229.06186	166.7
[M+CH3COO]-	243.07751	214.8
[M+Na-2H]-	205.03833	156.1
[M]+	184.06311	146.5
[M]-	184.06421	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe