CID 6437842

Triapenthenol

Structural Information

Molecular Formula

C₁₅H₂₅N₃O

SMILES

CC(C)(C)C(/C(=C\C1CCCCC1)/N2C=NC=N2)O

InChI

InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+

InChIKey

CNFMJLVJDNGPHR-UKTHLTGXSA-N

Compound name

(E)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5224
Patents: 263.19977 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.20705	167.3
[M+Na]+	286.18899	170.1
[M-H]-	262.19249	167.3
[M+NH4]+	281.23359	180.4
[M+K]+	302.16293	167.1
[M+H-H2O]+	246.19703	158.4
[M+HCOO]-	308.19797	179.1
[M+CH3COO]-	322.21362	193.4
[M+Na-2H]-	284.17444	167.2
[M]+	263.19922	161.7
[M]-	263.20032	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe