CID 343317

Nsc382731

Structural Information

Molecular Formula
C27H19N5O7
SMILES
C1=CC=C(C=C1)N2C(=O)C3=C(C(=NC3N2)CC(=O)C4=CC(=CC=C4)[N+](=O)[O-])CC(=O)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C27H19N5O7/c33-23(16-6-4-10-19(12-16)31(36)37)14-21-22(15-24(34)17-7-5-11-20(13-17)32(38)39)28-26-25(21)27(35)30(29-26)18-8-2-1-3-9-18/h1-13,26,29H,14-15H2
InChIKey
IQQSDXVGSYKINL-UHFFFAOYSA-N
Compound name
4,5-bis[2-(3-nitrophenyl)-2-oxoethyl]-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1284 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.13568 221.0
[M+Na]+ 548.11762 220.9
[M-H]- 524.12112 230.0
[M+NH4]+ 543.16222 222.1
[M+K]+ 564.09156 207.9
[M+H-H2O]+ 508.12566 217.6
[M+HCOO]- 570.12660 236.6
[M+CH3COO]- 584.14225 230.9
[M+Na-2H]- 546.10307 223.2
[M]+ 525.12785 216.4
[M]- 525.12895 216.4
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

No patent data available for this compound.