CID 56632788

3-buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-

Structural Information

Molecular Formula
C14H22O
SMILES
CC1CCC(=C)C(C1(C)C)C=CC(=O)C
InChI
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3
InChIKey
MVPDTCQYNRKWJA-UHFFFAOYSA-N
Compound name
4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

519
Patents

206.16707 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.174346 146.3
[M+Na]+ 229.156288 153.0
[M-H]- 205.159794 149.7
[M+NH4]+ 224.200893 168.0
[M+K]+ 245.130228 150.2
[M+H-H2O]+ 189.164330 142.2
[M+HCOO]- 251.165271 164.8
[M+CH3COO]- 265.180921 190.2
[M+Na-2H]- 227.141736 147.3
[M]+ 206.16652142 143.9
[M]- 206.16761858 143.9
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

No patent data available for this compound.