CID 11458409

4-(2,2,3-trimethyl-6-methylenecyclohexyl)but-3-en-2-one

Structural Information

Molecular Formula
C14H22O
SMILES
CC1CCC(=C)C(C1(C)C)/C=C/C(=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/b9-8+
InChIKey
MVPDTCQYNRKWJA-CMDGGOBGSA-N
Compound name
(E)-4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

525
Patents

206.16707 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 146.3
[M+Na]+ 229.15629 153.0
[M-H]- 205.15979 149.7
[M+NH4]+ 224.20089 168.0
[M+K]+ 245.13023 150.2
[M+H-H2O]+ 189.16433 142.2
[M+HCOO]- 251.16527 164.8
[M+CH3COO]- 265.18092 190.2
[M+Na-2H]- 227.14174 147.3
[M]+ 206.16652 143.9
[M]- 206.16762 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

patents stripe