CID 23366596

1-(4-tert-butylphenyl)-2-phenylethane-1,2-dione

Structural Information

Molecular Formula
C18H18O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O2/c1-18(2,3)15-11-9-14(10-12-15)17(20)16(19)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKey
XFORLZBEJLHOKD-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-2-phenylethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

266.13068 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 161.4
[M+Na]+ 289.11990 167.8
[M-H]- 265.12340 168.1
[M+NH4]+ 284.16450 177.7
[M+K]+ 305.09384 164.4
[M+H-H2O]+ 249.12794 154.4
[M+HCOO]- 311.12888 181.8
[M+CH3COO]- 325.14453 198.9
[M+Na-2H]- 287.10535 165.2
[M]+ 266.13013 162.1
[M]- 266.13123 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

patents stripe