CID 162359

39067-36-2

Structural Information

Molecular Formula
C12H20O
SMILES
CCCC1CC(=CC(C1C=O)C)C
InChI
InChI=1S/C12H20O/c1-4-5-11-7-9(2)6-10(3)12(11)8-13/h6,8,10-12H,4-5,7H2,1-3H3
InChIKey
BLTXEBUOKHGUGI-UHFFFAOYSA-N
Compound name
2,4-dimethyl-6-propylcyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.15141 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 140.7
[M+Na]+ 203.14063 148.0
[M-H]- 179.14413 144.3
[M+NH4]+ 198.18523 161.6
[M+K]+ 219.11457 145.9
[M+H-H2O]+ 163.14867 135.6
[M+HCOO]- 225.14961 161.9
[M+CH3COO]- 239.16526 185.7
[M+Na-2H]- 201.12608 143.5
[M]+ 180.15086 140.9
[M]- 180.15196 140.9
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

patents stripe