CID 571420

1,2,3,4-tetraphenyl-1,4-butanedione

Structural Information

Molecular Formula
C28H22O2
SMILES
C1=CC=C(C=C1)C(C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H22O2/c29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30)24-19-11-4-12-20-24/h1-20,25-26H
InChIKey
SLHKSCFJQMEDTP-UHFFFAOYSA-N
Compound name
1,2,3,4-tetraphenylbutane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

390.162 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16928 196.8
[M+Na]+ 413.15122 198.5
[M-H]- 389.15472 207.4
[M+NH4]+ 408.19582 205.3
[M+K]+ 429.12516 192.6
[M+H-H2O]+ 373.15926 185.4
[M+HCOO]- 435.16020 215.1
[M+CH3COO]- 449.17585 204.6
[M+Na-2H]- 411.13667 197.2
[M]+ 390.16145 193.6
[M]- 390.16255 193.6
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