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]+ 187.050196 152.0
[M+Na]+ 209.032138 162.5
[M-H]- 185.035644 155.9
[M+NH4]+ 204.076743 165.1
[M+K]+ 225.006078 159.6
[M+H-H2O]+ 169.040180 137.2
[M+HCOO]- 231.041121 165.0
[M+CH3COO]- 245.056771 214.9
[M+Na-2H]- 207.017586 154.0
[M]+ 186.04237142 145.3
[M]- 186.04346858 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.