CID 75266

2255-02-9

Structural Information

Molecular Formula
C13H21N2O
SMILES
CCCCCCC[N+]1=CC=CC(=C1)C(=O)N
InChI
InChI=1S/C13H20N2O/c1-2-3-4-5-6-9-15-10-7-8-12(11-15)13(14)16/h7-8,10-11H,2-6,9H2,1H3,(H-,14,16)/p+1
InChIKey
ULXFMRIGNUDIOT-UHFFFAOYSA-O
Compound name
1-heptylpyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.16539 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.17267 154.1
[M+Na]+ 244.15461 159.9
[M-H]- 220.15811 155.7
[M+NH4]+ 239.19921 170.5
[M+K]+ 260.12855 151.4
[M+H-H2O]+ 204.16265 149.5
[M+HCOO]- 266.16359 175.7
[M+CH3COO]- 280.17924 186.4
[M+Na-2H]- 242.14006 159.9
[M]+ 221.16484 153.5
[M]- 221.16594 153.5
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

No patent data available for this compound.