CID 3065974

3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)-5-(4-nitrophenyl)-2-pyrazoline

Structural Information

Molecular Formula
C21H14ClN5O6
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H14ClN5O6/c22-15-5-1-13(2-6-15)18-12-20(14-3-7-16(8-4-14)25(28)29)24(23-18)19-10-9-17(26(30)31)11-21(19)27(32)33/h1-11,20H,12H2
InChIKey
KWTQOVFPWSIQFM-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.06326 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.07054 213.8
[M+Na]+ 490.05248 214.4
[M-H]- 466.05598 222.4
[M+NH4]+ 485.09708 216.5
[M+K]+ 506.02642 197.7
[M+H-H2O]+ 450.06052 214.2
[M+HCOO]- 512.06146 229.4
[M+CH3COO]- 526.07711 216.9
[M+Na-2H]- 488.03793 219.3
[M]+ 467.06271 208.9
[M]- 467.06381 208.9
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.