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
3
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]+ 195.125376 144.1
[M+Na]+ 217.107318 151.7
[M-H]- 193.110824 146.7
[M+NH4]+ 212.151923 162.3
[M+K]+ 233.081258 144.7
[M+H-H2O]+ 177.115360 140.1
[M+HCOO]- 239.116301 166.2
[M+CH3COO]- 253.131951 177.6
[M+Na-2H]- 215.092766 151.6
[M]+ 194.11755142 145.8
[M]- 194.11864858 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