CID 6452426

Einecs 257-157-5

Structural Information

Molecular Formula
C14H26O
SMILES
CC(CC1CCC(CC1)C(C)(C)C)C=O
InChI
InChI=1S/C14H26O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h10-13H,5-9H2,1-4H3
InChIKey
NIBKYVCIGOGNON-UHFFFAOYSA-N
Compound name
3-(4-tert-butylcyclohexyl)-2-methylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

210.19836 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.205636 153.0
[M+Na]+ 233.187578 156.7
[M-H]- 209.191084 155.4
[M+NH4]+ 228.232183 172.1
[M+K]+ 249.161518 155.2
[M+H-H2O]+ 193.195620 147.7
[M+HCOO]- 255.196561 169.4
[M+CH3COO]- 269.212211 190.4
[M+Na-2H]- 231.173026 154.5
[M]+ 210.19781142 150.4
[M]- 210.19890858 150.4
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