CID 12132796

Methyl 2-cyanopyridine-4-carboxylate

Structural Information

Molecular Formula
C8H6N2O2
SMILES
COC(=O)C1=CC(=NC=C1)C#N
InChI
InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,1H3
InChIKey
ORVHMLCJEKDDAX-UHFFFAOYSA-N
Compound name
methyl 2-cyanopyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

162.04292 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 131.2
[M+Na]+ 185.03214 141.6
[M-H]- 161.03564 133.3
[M+NH4]+ 180.07674 148.6
[M+K]+ 201.00608 139.9
[M+H-H2O]+ 145.04018 118.1
[M+HCOO]- 207.04112 150.8
[M+CH3COO]- 221.05677 189.3
[M+Na-2H]- 183.01759 137.6
[M]+ 162.04237 127.7
[M]- 162.04347 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe