CID 202603

I-propyl-1-methyl-1,2,5,6-tetrahydronicotinate methiodide

Structural Information

Molecular Formula
C11H20NO2
SMILES
CC(C)OC(=O)C1=CCC[N+](C1)(C)C
InChI
InChI=1S/C11H20NO2/c1-9(2)14-11(13)10-6-5-7-12(3,4)8-10/h6,9H,5,7-8H2,1-4H3/q+1
InChIKey
DWAFIAHUJOFVTM-UHFFFAOYSA-N
Compound name
propan-2-yl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.1494 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.15668 143.2
[M+Na]+ 221.13862 149.3
[M-H]- 197.14212 145.5
[M+NH4]+ 216.18322 163.3
[M+K]+ 237.11256 143.4
[M+H-H2O]+ 181.14666 140.6
[M+HCOO]- 243.14760 161.2
[M+CH3COO]- 257.16325 178.7
[M+Na-2H]- 219.12407 148.9
[M]+ 198.14885 141.3
[M]- 198.14995 141.3
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

No patent data available for this compound.