CID 86721980

Methyl 2-(6-cyanopyridin-3-yl)acetate

Structural Information

Molecular Formula
C9H8N2O2
SMILES
COC(=O)CC1=CN=C(C=C1)C#N
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)4-7-2-3-8(5-10)11-6-7/h2-3,6H,4H2,1H3
InChIKey
ZCLDOBFRDURULQ-UHFFFAOYSA-N
Compound name
methyl 2-(6-cyanopyridin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

176.05858 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 135.2
[M+Na]+ 199.04780 145.2
[M-H]- 175.05130 137.1
[M+NH4]+ 194.09240 152.1
[M+K]+ 215.02174 143.3
[M+H-H2O]+ 159.05584 122.0
[M+HCOO]- 221.05678 154.5
[M+CH3COO]- 235.07243 192.0
[M+Na-2H]- 197.03325 141.1
[M]+ 176.05803 132.0
[M]- 176.05913 132.0
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