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

6
Patents

502.1641 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17138 221.8
[M+Na]+ 525.15332 228.6
[M-H]- 501.15682 236.0
[M+NH4]+ 520.19792 224.7
[M+K]+ 541.12726 220.4
[M+H-H2O]+ 485.16136 207.6
[M+HCOO]- 547.16230 236.6
[M+CH3COO]- 561.17795 228.6
[M+Na-2H]- 523.13877 214.2
[M]+ 502.16355 219.1
[M]- 502.16465 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