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]+ 222.172666 154.1
[M+Na]+ 244.154608 159.9
[M-H]- 220.158114 155.7
[M+NH4]+ 239.199213 170.5
[M+K]+ 260.128548 151.4
[M+H-H2O]+ 204.162650 149.5
[M+HCOO]- 266.163591 175.7
[M+CH3COO]- 280.179241 186.4
[M+Na-2H]- 242.140056 159.9
[M]+ 221.16484142 153.5
[M]- 221.16593858 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.