CID 103879

1-formyl-3-methyl-5-(3-methyl-3-hydroxybutyl)-3-cyclohexene

Structural Information

Molecular Formula
C13H22O2
SMILES
CC1=CC(CC(C1)C=O)CCC(C)(C)O
InChI
InChI=1S/C13H22O2/c1-10-6-11(4-5-13(2,3)15)8-12(7-10)9-14/h6,9,11-12,15H,4-5,7-8H2,1-3H3
InChIKey
SEUIEHGGUUGHEY-UHFFFAOYSA-N
Compound name
5-(3-hydroxy-3-methylbutyl)-3-methylcyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.16199 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 150.0
[M+Na]+ 233.15121 155.8
[M-H]- 209.15471 151.8
[M+NH4]+ 228.19581 168.7
[M+K]+ 249.12515 153.4
[M+H-H2O]+ 193.15925 145.0
[M+HCOO]- 255.16019 167.9
[M+CH3COO]- 269.17584 187.3
[M+Na-2H]- 231.13666 153.1
[M]+ 210.16144 149.2
[M]- 210.16254 149.2
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