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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 155.2
[M+Na]+ 247.16685 159.4
[M-H]- 223.17035 156.4
[M+NH4]+ 242.21145 172.9
[M+K]+ 263.14079 157.1
[M+H-H2O]+ 207.17489 149.8
[M+HCOO]- 269.17583 171.8
[M+CH3COO]- 283.19148 190.0
[M+Na-2H]- 245.15230 157.1
[M]+ 224.17708 153.7
[M]- 224.17818 153.7
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