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

942
Patents

210.16199 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 150.9
[M+Na]+ 233.15121 155.7
[M-H]- 209.15471 152.3
[M+NH4]+ 228.19581 169.2
[M+K]+ 249.12515 153.3
[M+H-H2O]+ 193.15925 145.6
[M+HCOO]- 255.16019 168.8
[M+CH3COO]- 269.17584 186.1
[M+Na-2H]- 231.13666 154.6
[M]+ 210.16144 149.6
[M]- 210.16254 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