CID 5352142

Einecs 225-595-6

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C=O
InChI
InChI=1S/C12H18O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7,9H,4,6,8H2,1-3H3/b7-5+
InChIKey
FLOPAOUVAMIAJN-FNORWQNLSA-N
Compound name
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

178.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 138.8
[M+Na]+ 201.12499 146.4
[M-H]- 177.12849 142.5
[M+NH4]+ 196.16959 161.5
[M+K]+ 217.09893 143.9
[M+H-H2O]+ 161.13303 134.4
[M+HCOO]- 223.13397 160.2
[M+CH3COO]- 237.14962 182.6
[M+Na-2H]- 199.11044 143.5
[M]+ 178.13522 138.0
[M]- 178.13632 138.0
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