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

11
References

1004
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

literature stripe

Patent stripe

patents stripe