CID 13170693

31181-61-0

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCOC(=O)C1=C([N+](=CC=C1)[O-])C
InChI
InChI=1S/C9H11NO3/c1-3-13-9(11)8-5-4-6-10(12)7(8)2/h4-6H,3H2,1-2H3
InChIKey
QTQNOBVKWYIKMP-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

181.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 137.1
[M+Na]+ 204.063118 145.9
[M-H]- 180.066624 138.7
[M+NH4]+ 199.107723 155.3
[M+K]+ 220.037058 139.9
[M+H-H2O]+ 164.071160 135.9
[M+HCOO]- 226.072101 159.4
[M+CH3COO]- 240.087751 171.5
[M+Na-2H]- 202.048566 144.2
[M]+ 181.07335142 137.5
[M]- 181.07444858 137.5
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