CID 25201359

Hydroxy-beta-cyclocitral

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)C=O

InChI

InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1

InChIKey

SWPMTVXRLXPNDP-MRVPVSSYSA-N

Compound name

(4R)-4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 15
Patents: 168.11504 Da
Monoisotopic Mass: 1.1
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]+	169.12232	136.4
[M+Na]+	191.10426	148.2
[M+NH4]+	186.14886	146.1
[M+K]+	207.07820	140.5
[M-H]-	167.10776	137.8
[M+Na-2H]-	189.08971	142.5
[M]+	168.11449	138.5
[M]-	168.11559	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe