CID 212529

5-heptylpicolinic acid

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCCCCCCC1=CN=C(C=C1)C(=O)O
InChI
InChI=1S/C13H19NO2/c1-2-3-4-5-6-7-11-8-9-12(13(15)16)14-10-11/h8-10H,2-7H2,1H3,(H,15,16)
InChIKey
RXWKVXFXMNGIIC-UHFFFAOYSA-N
Compound name
5-heptylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

221.14159 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 152.4
[M+Na]+ 244.13081 158.6
[M-H]- 220.13431 152.7
[M+NH4]+ 239.17541 168.8
[M+K]+ 260.10475 155.5
[M+H-H2O]+ 204.13885 145.3
[M+HCOO]- 266.13979 172.5
[M+CH3COO]- 280.15544 188.5
[M+Na-2H]- 242.11626 156.0
[M]+ 221.14104 154.3
[M]- 221.14214 154.3
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