CID 7888

Hydroxycitronellal

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(CCCC(C)(C)O)CC=O

InChI

InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

InChIKey

WPFVBOQKRVRMJB-UHFFFAOYSA-N

Compound name

7-hydroxy-3,7-dimethyloctanal

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 63
References: 26170
Patents: 172.14633 Da
Monoisotopic Mass: 1.6
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]+	173.15361	142.4
[M+Na]+	195.13555	148.1
[M-H]-	171.13905	141.0
[M+NH4]+	190.18015	162.4
[M+K]+	211.10949	147.2
[M+H-H2O]+	155.14359	138.2
[M+HCOO]-	217.14453	161.6
[M+CH3COO]-	231.16018	180.8
[M+Na-2H]-	193.12100	146.4
[M]+	172.14578	144.4
[M]-	172.14688	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe