CID 91882345

Methyl 2,3-dicyanobenzoate

Structural Information

Molecular Formula

C₁₀H₆N₂O₂

SMILES

COC(=O)C1=CC=CC(=C1C#N)C#N

InChI

InChI=1S/C10H6N2O2/c1-14-10(13)8-4-2-3-7(5-11)9(8)6-12/h2-4H,1H3

InChIKey

XBXHWSOZKFQLQX-UHFFFAOYSA-N

Compound name

methyl 2,3-dicyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.04292 Da
Monoisotopic Mass: 1.2
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]+	187.05020	164.5
[M+Na]+	209.03214	173.3
[M+NH4]+	204.07674	164.9
[M+K]+	225.00608	163.3
[M-H]-	185.03564	154.4
[M+Na-2H]-	207.01759	163.9
[M]+	186.04237	161.6
[M]-	186.04347	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.