CID 44146955

Einecs 298-950-6

Structural Information

Molecular Formula
C14H26O
SMILES
CCC(CCC1CCC(C1(C)C)C)C=O
InChI
InChI=1S/C14H26O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h10-13H,5-9H2,1-4H3
InChIKey
LDPXLNHUUPMBJF-UHFFFAOYSA-N
Compound name
2-ethyl-4-(2,2,3-trimethylcyclopentyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.19836 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.205636 152.2
[M+Na]+ 233.187578 158.2
[M-H]- 209.191084 155.3
[M+NH4]+ 228.232183 175.3
[M+K]+ 249.161518 156.2
[M+H-H2O]+ 193.195620 147.9
[M+HCOO]- 255.196561 172.4
[M+CH3COO]- 269.212211 191.1
[M+Na-2H]- 231.173026 152.3
[M]+ 210.19781142 152.9
[M]- 210.19890858 152.9
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

No patent data available for this compound.