CID 4111335

1-penten-3-one, 1,1'-(1,4-phenylene)bis[4,4-dimethyl-

Structural Information

Molecular Formula
C20H26O2
SMILES
CC(C)(C)C(=O)C=CC1=CC=C(C=C1)C=CC(=O)C(C)(C)C
InChI
InChI=1S/C20H26O2/c1-19(2,3)17(21)13-11-15-7-9-16(10-8-15)12-14-18(22)20(4,5)6/h7-14H,1-6H3
InChIKey
PVAIXUQSPUNOSS-UHFFFAOYSA-N
Compound name
1-[4-(4,4-dimethyl-3-oxopent-1-enyl)phenyl]-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

298.19327 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 172.2
[M+Na]+ 321.18249 177.8
[M-H]- 297.18599 175.3
[M+NH4]+ 316.22709 188.0
[M+K]+ 337.15643 173.9
[M+H-H2O]+ 281.19053 166.7
[M+HCOO]- 343.19147 189.4
[M+CH3COO]- 357.20712 205.8
[M+Na-2H]- 319.16794 173.6
[M]+ 298.19272 174.2
[M]- 298.19382 174.2
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