CID 1248988

4-chloro-n-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-3-nitrobenzamide

Structural Information

Molecular Formula
C18H15ClN4O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H15ClN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-17(24)12-8-9-14(19)15(10-12)23(26)27/h3-10H,1-2H3,(H,20,24)
InChIKey
VDAMECRWEWPQFC-UHFFFAOYSA-N
Compound name
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0782 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.08548 188.7
[M+Na]+ 409.06742 197.1
[M-H]- 385.07092 197.1
[M+NH4]+ 404.11202 198.9
[M+K]+ 425.04136 187.3
[M+H-H2O]+ 369.07546 183.8
[M+HCOO]- 431.07640 207.9
[M+CH3COO]- 445.09205 214.7
[M+Na-2H]- 407.05287 191.1
[M]+ 386.07765 191.3
[M]- 386.07875 191.3
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.