CID 9617938

302918-53-2

Structural Information

Molecular Formula
C18H14ClN5O3
SMILES
C/C(=N\NC(=O)C1=CC(=NN1)C2=CC(=CC=C2)[N+](=O)[O-])/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H14ClN5O3/c1-11(12-5-7-14(19)8-6-12)20-23-18(25)17-10-16(21-22-17)13-3-2-4-15(9-13)24(26)27/h2-10H,1H3,(H,21,22)(H,23,25)/b20-11+
InChIKey
VPCZBBNDFOPQJL-RGVLZGJSSA-N
Compound name
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.07852 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08580 186.7
[M+Na]+ 406.06774 191.5
[M-H]- 382.07124 194.0
[M+NH4]+ 401.11234 195.9
[M+K]+ 422.04168 181.6
[M+H-H2O]+ 366.07578 181.1
[M+HCOO]- 428.07672 206.0
[M+CH3COO]- 442.09237 213.8
[M+Na-2H]- 404.05319 190.8
[M]+ 383.07797 185.5
[M]- 383.07907 185.5
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.