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

88
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 141.9
[M+Na]+ 200.14097 148.1
[M-H]- 176.14447 143.4
[M+NH4]+ 195.18557 160.8
[M+K]+ 216.11491 145.4
[M+H-H2O]+ 160.14901 134.9
[M+HCOO]- 222.14995 164.2
[M+CH3COO]- 236.16560 183.2
[M+Na-2H]- 198.12642 148.7
[M]+ 177.15120 143.5
[M]- 177.15230 143.5
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