CID 91604

Lyral

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)(CCCC1=CCC(CC1)C=O)O
InChI
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
InChIKey
ORMHZBNNECIKOH-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

82
References

16744
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

literature stripe

Patent stripe

patents stripe