CID 66665483

1356037-33-6

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=CC(=CN=C1C(=O)OC)C#N
InChI
InChI=1S/C9H8N2O2/c1-6-3-7(4-10)5-11-8(6)9(12)13-2/h3,5H,1-2H3
InChIKey
NYQSWSOWMYAEDP-UHFFFAOYSA-N
Compound name
methyl 5-cyano-3-methylpyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

176.05858 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 134.7
[M+Na]+ 199.04780 145.5
[M-H]- 175.05130 137.0
[M+NH4]+ 194.09240 151.8
[M+K]+ 215.02174 143.7
[M+H-H2O]+ 159.05584 121.7
[M+HCOO]- 221.05678 154.0
[M+CH3COO]- 235.07243 193.1
[M+Na-2H]- 197.03325 139.9
[M]+ 176.05803 131.8
[M]- 176.05913 131.8
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