CID 95413

1,2,4-triphenyl-1,4-butanedione

Structural Information

Molecular Formula
C22H18O2
SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18O2/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKey
UDJIUKWJBHQMBG-UHFFFAOYSA-N
Compound name
1,2,4-triphenylbutane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

18
Patents

314.13068 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13796 175.7
[M+Na]+ 337.11990 179.5
[M-H]- 313.12340 184.3
[M+NH4]+ 332.16450 188.4
[M+K]+ 353.09384 174.6
[M+H-H2O]+ 297.12794 166.1
[M+HCOO]- 359.12888 196.3
[M+CH3COO]- 373.14453 207.0
[M+Na-2H]- 335.10535 178.2
[M]+ 314.13013 174.2
[M]- 314.13123 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

literature stripe

Patent stripe

patents stripe