CID 379428

2-(2,2-dicyanovinyl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₆N₂O₂

SMILES

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

InChI

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

InChIKey

YUXGAGACINXLBI-UHFFFAOYSA-N

Compound name

2-(2,2-dicyanoethenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
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	160.0
[M+Na]+	221.03214	169.4
[M-H]-	197.03564	162.6
[M+NH4]+	216.07674	172.0
[M+K]+	237.00608	165.5
[M+H-H2O]+	181.04018	145.0
[M+HCOO]-	243.04112	171.1
[M+CH3COO]-	257.05677	214.4
[M+Na-2H]-	219.01759	160.4
[M]+	198.04237	151.1
[M]-	198.04347	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe