CID 3065972

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

Structural Information

Molecular Formula
C21H15ClN4O4
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=C4
InChI
InChI=1S/C21H15ClN4O4/c22-16-8-6-14(7-9-16)18-13-20(15-4-2-1-3-5-15)24(23-18)19-11-10-17(25(27)28)12-21(19)26(29)30/h1-12,20H,13H2
InChIKey
ODRGNEVZRMNFEF-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(2,4-dinitrophenyl)-3-phenyl-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0782 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08548 202.1
[M+Na]+ 445.06742 205.7
[M-H]- 421.07092 211.5
[M+NH4]+ 440.11202 208.3
[M+K]+ 461.04136 191.4
[M+H-H2O]+ 405.07546 199.1
[M+HCOO]- 467.07640 218.8
[M+CH3COO]- 481.09205 213.6
[M+Na-2H]- 443.05287 206.3
[M]+ 422.07765 199.2
[M]- 422.07875 199.2
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.