CID 529406

3-heptylpyridine

Structural Information

Molecular Formula
C12H19N
SMILES
CCCCCCCC1=CN=CC=C1
InChI
InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3
InChIKey
YQXWJSLWMQLIAC-UHFFFAOYSA-N
Compound name
3-heptylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

177.15175 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.15903 142.2
[M+Na]+ 200.14097 155.4
[M+NH4]+ 195.18557 151.2
[M+K]+ 216.11491 146.8
[M-H]- 176.14447 144.8
[M+Na-2H]- 198.12642 149.9
[M]+ 177.15120 144.9
[M]- 177.15230 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe