CID 56842375

2-buten-1-one, 1-(2-methyl-5-(1-methylethyl)-2-cyclohexen-1-yl)-, (1s-(1alpha(e),5beta))-

Structural Information

Molecular Formula
C14H22O
SMILES
C/C=C/C(=O)[C@H]1C[C@@H](CC=C1C)C(C)C
InChI
InChI=1S/C14H22O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h5-7,10,12-13H,8-9H2,1-4H3/b6-5+/t12-,13+/m1/s1
InChIKey
NDIIRIBTDFAWIS-PBJSTTKNSA-N
Compound name
(E)-1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 149.4
[M+Na]+ 229.15629 154.7
[M-H]- 205.15979 152.4
[M+NH4]+ 224.20089 168.8
[M+K]+ 245.13023 152.4
[M+H-H2O]+ 189.16433 143.9
[M+HCOO]- 251.16527 168.1
[M+CH3COO]- 265.18092 190.8
[M+Na-2H]- 227.14174 149.3
[M]+ 206.16652 147.8
[M]- 206.16762 147.8
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.