CID 113055

Einecs 263-916-1

Structural Information

Molecular Formula
C16H9Cl3N4O4
SMILES
C1C(=NN(C1=O)C2=C(C=C(C=C2Cl)Cl)Cl)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H9Cl3N4O4/c17-9-5-11(18)15(12(19)6-9)22-14(24)7-13(21-22)20-16(25)8-2-1-3-10(4-8)23(26)27/h1-6H,7H2,(H,20,21,25)
InChIKey
NVMCTYFWKJPYBA-UHFFFAOYSA-N
Compound name
3-nitro-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

425.96893 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.97621 194.9
[M+Na]+ 448.95815 202.6
[M-H]- 424.96165 200.3
[M+NH4]+ 444.00275 203.8
[M+K]+ 464.93209 192.7
[M+H-H2O]+ 408.96619 191.1
[M+HCOO]- 470.96713 202.4
[M+CH3COO]- 484.98278 217.0
[M+Na-2H]- 446.94360 194.9
[M]+ 425.96838 196.8
[M]- 425.96948 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe