CID 103381

Cetonal

Structural Information

Molecular Formula
C14H24O
SMILES
CC1=CCCC(C1C(C)CCC=O)(C)C
InChI
InChI=1S/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3
InChIKey
ACVNYUMGXUDACR-UHFFFAOYSA-N
Compound name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

555
Patents

208.18271 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.189986 149.4
[M+Na]+ 231.171928 155.5
[M-H]- 207.175434 152.6
[M+NH4]+ 226.216533 170.8
[M+K]+ 247.145868 153.6
[M+H-H2O]+ 191.179970 144.6
[M+HCOO]- 253.180911 168.9
[M+CH3COO]- 267.196561 191.0
[M+Na-2H]- 229.157376 151.7
[M]+ 208.18216142 149.5
[M]- 208.18325858 149.5
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