CID 18091

2972-82-9

Structural Information

Molecular Formula

C₁₁H₆N₂O₂

SMILES

C1OC2=C(O1)C=C(C=C2)C=C(C#N)C#N

InChI

InChI=1S/C11H6N2O2/c12-5-9(6-13)3-8-1-2-10-11(4-8)15-7-14-10/h1-4H,7H2

InChIKey

AWMFEYQOEQDZKO-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 198.04292 Da
Monoisotopic Mass: 2.2
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]+	199.05020	153.1
[M+Na]+	221.03214	164.2
[M-H]-	197.03564	157.0
[M+NH4]+	216.07674	165.7
[M+K]+	237.00608	159.5
[M+H-H2O]+	181.04018	137.7
[M+HCOO]-	243.04112	164.0
[M+CH3COO]-	257.05677	161.2
[M+Na-2H]-	219.01759	156.2
[M]+	198.04237	146.0
[M]-	198.04347	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe