CID 15747331

4-hydrocinnamoyl-2,2,5-trimethyl-4-cyclopentene-1,3-dione

Structural Information

Molecular Formula
C17H18O3
SMILES
CC1=C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKey
JLCDLBNIBBAWCH-UHFFFAOYSA-N
Compound name
2,2,4-trimethyl-5-(3-phenylpropanoyl)cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.12558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 159.0
[M+Na]+ 293.11480 168.4
[M-H]- 269.11830 166.6
[M+NH4]+ 288.15940 179.7
[M+K]+ 309.08874 164.8
[M+H-H2O]+ 253.12284 153.6
[M+HCOO]- 315.12378 182.1
[M+CH3COO]- 329.13943 199.9
[M+Na-2H]- 291.10025 159.8
[M]+ 270.12503 162.1
[M]- 270.12613 162.1
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

No patent data available for this compound.