CID 111399

68891-88-3

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CC(CCC1=CCC(CC1)C=O)C(C)(C)O

InChI

InChI=1S/C14H24O2/c1-11(14(2,3)16)4-5-12-6-8-13(10-15)9-7-12/h6,10-11,13,16H,4-5,7-9H2,1-3H3

InChIKey

GIFQSIAKVXCYND-UHFFFAOYSA-N

Compound name

4-(4-hydroxy-3,4-dimethylpentyl)cyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.17763 Da
Monoisotopic Mass: 2.1
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]+	225.184906	155.2
[M+Na]+	247.166848	159.4
[M-H]-	223.170354	156.4
[M+NH4]+	242.211453	172.9
[M+K]+	263.140788	157.1
[M+H-H2O]+	207.174890	149.8
[M+HCOO]-	269.175831	171.8
[M+CH3COO]-	283.191481	190.0
[M+Na-2H]-	245.152296	157.1
[M]+	224.17708142	153.7
[M]-	224.17817858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe