CID 3065975

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

Structural Information

Molecular Formula
C21H14Cl2N4O4
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=CC=CC=C4Cl
InChI
InChI=1S/C21H14Cl2N4O4/c22-14-7-5-13(6-8-14)18-12-20(16-3-1-2-4-17(16)23)25(24-18)19-10-9-15(26(28)29)11-21(19)27(30)31/h1-11,20H,12H2
InChIKey
OQDBAHPHQWZVFH-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0392 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.04648 211.1
[M+Na]+ 479.02842 215.1
[M-H]- 455.03192 219.4
[M+NH4]+ 474.07302 216.5
[M+K]+ 495.00236 200.7
[M+H-H2O]+ 439.03646 208.5
[M+HCOO]- 501.03740 222.5
[M+CH3COO]- 515.05305 218.5
[M+Na-2H]- 477.01387 213.3
[M]+ 456.03865 210.0
[M]- 456.03975 210.0
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.