CID 111666

68867-59-4

Structural Information

Molecular Formula
C11H16NO2
SMILES
CCCCOC(=O)C1=C[N+](=CC=C1)C
InChI
InChI=1S/C11H16NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h5-7,9H,3-4,8H2,1-2H3/q+1
InChIKey
HYVQYKZYAZARBD-UHFFFAOYSA-N
Compound name
butyl 1-methylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

194.1181 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.12538 144.1
[M+Na]+ 217.10732 151.7
[M-H]- 193.11082 146.7
[M+NH4]+ 212.15192 162.3
[M+K]+ 233.08126 144.7
[M+H-H2O]+ 177.11536 140.1
[M+HCOO]- 239.11630 166.2
[M+CH3COO]- 253.13195 177.6
[M+Na-2H]- 215.09277 151.6
[M]+ 194.11755 145.8
[M]- 194.11865 145.8
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