CID 573081

3,5-dimethyl-1-octyl-1h-pyrazole

Structural Information

Molecular Formula
C13H24N2
SMILES
CCCCCCCCN1C(=CC(=N1)C)C
InChI
InChI=1S/C13H24N2/c1-4-5-6-7-8-9-10-15-13(3)11-12(2)14-15/h11H,4-10H2,1-3H3
InChIKey
BCDZDZCKKMRPKF-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-octylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

208.19395 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.20123 152.3
[M+Na]+ 231.18317 159.8
[M-H]- 207.18667 152.7
[M+NH4]+ 226.22777 171.0
[M+K]+ 247.15711 157.1
[M+H-H2O]+ 191.19121 144.7
[M+HCOO]- 253.19215 173.6
[M+CH3COO]- 267.20780 191.2
[M+Na-2H]- 229.16862 154.5
[M]+ 208.19340 156.2
[M]- 208.19450 156.2
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