CID 592057

3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CC(=O)CC(C1CCC(=O)C)(C)C
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3
InChIKey
GSTVTHMQXVKNQF-UHFFFAOYSA-N
Compound name
3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.14633 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 144.9
[M+Na]+ 231.135548 152.6
[M-H]- 207.139054 148.7
[M+NH4]+ 226.180153 166.5
[M+K]+ 247.109488 150.9
[M+H-H2O]+ 191.143590 140.5
[M+HCOO]- 253.144531 165.1
[M+CH3COO]- 267.160181 190.3
[M+Na-2H]- 229.120996 147.3
[M]+ 208.14578142 145.8
[M]- 208.14687858 145.8
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