CID 20510297

81221-85-4

Structural Information

Molecular Formula
C13H18O
SMILES
CC1(C2C1C(=CC2)C(=O)CCC=C)C
InChI
InChI=1S/C13H18O/c1-4-5-6-11(14)9-7-8-10-12(9)13(10,2)3/h4,7,10,12H,1,5-6,8H2,2-3H3
InChIKey
KDIUVWJESDSKRW-UHFFFAOYSA-N
Compound name
1-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)pent-4-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

190.13577 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 143.8
[M+Na]+ 213.124988 154.2
[M-H]- 189.128494 149.4
[M+NH4]+ 208.169593 163.7
[M+K]+ 229.098928 150.4
[M+H-H2O]+ 173.133030 139.7
[M+HCOO]- 235.133971 165.2
[M+CH3COO]- 249.149621 189.9
[M+Na-2H]- 211.110436 147.3
[M]+ 190.13522142 148.7
[M]- 190.13631858 148.7
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