CID 15624536

3-oxo-beta-damascone

Structural Information

Molecular Formula
C13H18O2
SMILES
C/C=C/C(=O)C1=C(CC(=O)CC1(C)C)C
InChI
InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKey
IVBOBZYOBZBYMI-AATRIKPKSA-N
Compound name
4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 143.3
[M+Na]+ 229.11990 151.4
[M-H]- 205.12340 147.2
[M+NH4]+ 224.16450 165.0
[M+K]+ 245.09384 149.2
[M+H-H2O]+ 189.12794 139.1
[M+HCOO]- 251.12888 163.8
[M+CH3COO]- 265.14453 188.8
[M+Na-2H]- 227.10535 145.8
[M]+ 206.13013 143.5
[M]- 206.13123 143.5
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