CID 596459

Methyl 5-acetylpyridine-3-carboxylate

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)C1=CC(=CN=C1)C(=O)OC
InChI
InChI=1S/C9H9NO3/c1-6(11)7-3-8(5-10-4-7)9(12)13-2/h3-5H,1-2H3
InChIKey
BUKCTHLVWBOTIE-UHFFFAOYSA-N
Compound name
methyl 5-acetylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

179.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 134.7
[M+Na]+ 202.04746 143.1
[M-H]- 178.05096 137.4
[M+NH4]+ 197.09206 153.4
[M+K]+ 218.02140 142.5
[M+H-H2O]+ 162.05550 128.2
[M+HCOO]- 224.05644 157.1
[M+CH3COO]- 238.07209 180.4
[M+Na-2H]- 200.03291 139.9
[M]+ 179.05769 137.1
[M]- 179.05879 137.1
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