CID 53422088

Dtxsid801180960

Structural Information

Molecular Formula
C14H20O
SMILES
CC=CC(=O)C1C2C(C2(C)C)CC=C1C
InChI
InChI=1S/C14H20O/c1-5-6-11(15)12-9(2)7-8-10-13(12)14(10,3)4/h5-7,10,12-13H,8H2,1-4H3
InChIKey
ABLGZAJOVGRAJX-UHFFFAOYSA-N
Compound name
1-(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.15141 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 147.2
[M+Na]+ 227.140628 157.3
[M-H]- 203.144134 152.9
[M+NH4]+ 222.185233 165.2
[M+K]+ 243.114568 153.9
[M+H-H2O]+ 187.148670 142.6
[M+HCOO]- 249.149611 166.4
[M+CH3COO]- 263.165261 193.5
[M+Na-2H]- 225.126076 150.8
[M]+ 204.15086142 150.8
[M]- 204.15195858 150.8
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.