CID 12747368

Methyl 3-cyanopyridine-2-carboxylate

Structural Information

Molecular Formula
C8H6N2O2
SMILES
COC(=O)C1=C(C=CC=N1)C#N
InChI
InChI=1S/C8H6N2O2/c1-12-8(11)7-6(5-9)3-2-4-10-7/h2-4H,1H3
InChIKey
GAWKMHTZRPFQCO-UHFFFAOYSA-N
Compound name
methyl 3-cyanopyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe