CID 78410

4685-10-3

Structural Information

Molecular Formula
C8H10NO2
SMILES
C[N+]1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C8H10NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h3-6H,1-2H3/q+1
InChIKey
PUCDEIAKSXKMSO-UHFFFAOYSA-N
Compound name
methyl 1-methylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

152.07115 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07843 129.6
[M+Na]+ 175.06037 138.5
[M-H]- 151.06387 132.8
[M+NH4]+ 170.10497 149.5
[M+K]+ 191.03431 132.3
[M+H-H2O]+ 135.06841 126.3
[M+HCOO]- 197.06935 152.7
[M+CH3COO]- 211.08500 168.5
[M+Na-2H]- 173.04582 138.9
[M]+ 152.07060 130.3
[M]- 152.07170 130.3
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