CID 92630

1-(6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl)but-2-en-1-one

Structural Information

Molecular Formula
C13H18O
SMILES
CC=CC(=O)C1C(=C)C=CCC1(C)C
InChI
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,12H,2,9H2,1,3-4H3
InChIKey
NTFPXECSILEYKG-UHFFFAOYSA-N
Compound name
1-(6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

190.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 141.6
[M+Na]+ 213.124988 148.8
[M-H]- 189.128494 145.1
[M+NH4]+ 208.169593 163.6
[M+K]+ 229.098928 145.9
[M+H-H2O]+ 173.133030 137.2
[M+HCOO]- 235.133971 161.8
[M+CH3COO]- 249.149621 185.5
[M+Na-2H]- 211.110436 144.6
[M]+ 190.13522142 139.8
[M]- 190.13631858 139.8
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

patents stripe