CID 6862329

302918-28-1

Structural Information

Molecular Formula
C21H15N5O3
SMILES
C1=CC=C2C(=C1)C=CC=C2/C=N/NC(=O)C3=CC(=NN3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15N5O3/c27-21(25-22-13-16-8-3-6-14-5-1-2-10-18(14)16)20-12-19(23-24-20)15-7-4-9-17(11-15)26(28)29/h1-13H,(H,23,24)(H,25,27)/b22-13+
InChIKey
MIOXKNGZBOJNDS-LPYMAVHISA-N
Compound name
N-[(E)-naphthalen-1-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1175 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12478 185.2
[M+Na]+ 408.10672 190.4
[M-H]- 384.11022 193.8
[M+NH4]+ 403.15132 194.2
[M+K]+ 424.08066 180.0
[M+H-H2O]+ 368.11476 178.3
[M+HCOO]- 430.11570 209.9
[M+CH3COO]- 444.13135 216.2
[M+Na-2H]- 406.09217 193.7
[M]+ 385.11695 183.3
[M]- 385.11805 183.3
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.