CID 107631

2-cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-

Structural Information

Molecular Formula
C13H18O
SMILES
CC=CC=C1C(=CC(=O)CC1(C)C)C
InChI
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3
InChIKey
CBQXHTWJSZXYSK-UHFFFAOYSA-N
Compound name
4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

730
Patents

190.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 140.3
[M+Na]+ 213.12499 148.8
[M-H]- 189.12849 144.3
[M+NH4]+ 208.16959 162.9
[M+K]+ 229.09893 145.6
[M+H-H2O]+ 173.13303 136.2
[M+HCOO]- 235.13397 161.7
[M+CH3COO]- 249.14962 185.2
[M+Na-2H]- 211.11044 144.0
[M]+ 190.13522 139.6
[M]- 190.13632 139.6
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