CID 18987

Dipyraphene

Structural Information

Molecular Formula
C30H22N4O4
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)C4C(=O)N(N(C4=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H22N4O4/c35-27-25(28(36)32(22-15-7-2-8-16-22)31(27)21-13-5-1-6-14-21)26-29(37)33(23-17-9-3-10-18-23)34(30(26)38)24-19-11-4-12-20-24/h1-20,25-26H
InChIKey
USKAVCMWCUTATL-UHFFFAOYSA-N
Compound name
4-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

502.1641 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.171376 221.8
[M+Na]+ 525.153318 228.6
[M-H]- 501.156824 236.0
[M+NH4]+ 520.197923 224.7
[M+K]+ 541.127258 220.4
[M+H-H2O]+ 485.161360 207.6
[M+HCOO]- 547.162301 236.6
[M+CH3COO]- 561.177951 228.6
[M+Na-2H]- 523.138766 214.2
[M]+ 502.16355142 219.1
[M]- 502.16464858 219.1
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