CID 5355456

4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one

Structural Information

Molecular Formula
C13H20O
SMILES
CC1C=C(CC(C1C)/C=C/C(=O)C)C
InChI
InChI=1S/C13H20O/c1-9-7-10(2)12(4)13(8-9)6-5-11(3)14/h5-7,10,12-13H,8H2,1-4H3/b6-5+
InChIKey
DGFJDZRKSVHFAM-AATRIKPKSA-N
Compound name
(E)-4-(3,5,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

42
Patents

192.15141 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 143.7
[M+Na]+ 215.14063 150.7
[M-H]- 191.14413 147.3
[M+NH4]+ 210.18523 164.1
[M+K]+ 231.11457 148.2
[M+H-H2O]+ 175.14867 138.6
[M+HCOO]- 237.14961 163.8
[M+CH3COO]- 251.16526 188.1
[M+Na-2H]- 213.12608 144.8
[M]+ 192.15086 142.8
[M]- 192.15196 142.8
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