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

16
Patents

181.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 137.1
[M+Na]+ 204.06312 145.9
[M-H]- 180.06662 138.7
[M+NH4]+ 199.10772 155.3
[M+K]+ 220.03706 139.9
[M+H-H2O]+ 164.07116 135.9
[M+HCOO]- 226.07210 159.4
[M+CH3COO]- 240.08775 171.5
[M+Na-2H]- 202.04857 144.2
[M]+ 181.07335 137.5
[M]- 181.07445 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