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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05020 152.0
[M+Na]+ 209.03214 162.5
[M-H]- 185.03564 155.9
[M+NH4]+ 204.07674 165.1
[M+K]+ 225.00608 159.6
[M+H-H2O]+ 169.04018 137.2
[M+HCOO]- 231.04112 165.0
[M+CH3COO]- 245.05677 214.9
[M+Na-2H]- 207.01759 154.0
[M]+ 186.04237 145.3
[M]- 186.04347 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.