CID 162105

51414-25-6

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)(CCCC1=CCCC(C1)C=O)O
InChI
InChI=1S/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/h5,10,12,15H,3-4,6-9H2,1-2H3
InChIKey
OLXLPKQCGWYRFQ-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

754
Patents

210.16199 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 150.9
[M+Na]+ 233.151208 155.7
[M-H]- 209.154714 152.3
[M+NH4]+ 228.195813 169.2
[M+K]+ 249.125148 153.3
[M+H-H2O]+ 193.159250 145.6
[M+HCOO]- 255.160191 168.8
[M+CH3COO]- 269.175841 186.1
[M+Na-2H]- 231.136656 154.6
[M]+ 210.16144142 149.6
[M]- 210.16253858 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe