CID 9567253

305356-02-9

Structural Information

Molecular Formula
C21H23N5O3
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NN4)C(=O)N/N=C/C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H23N5O3/c27-20(25-22-12-13-2-1-3-17(7-13)26(28)29)18-8-19(24-23-18)21-9-14-4-15(10-21)6-16(5-14)11-21/h1-3,7-8,12,14-16H,4-6,9-11H2,(H,23,24)(H,25,27)/b22-12+
InChIKey
VRYKJEQLXMNJBD-WSDLNYQXSA-N
Compound name
5-(1-adamantyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.18008 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 172.4
[M+Na]+ 416.16930 170.5
[M-H]- 392.17280 170.6
[M+NH4]+ 411.21390 187.1
[M+K]+ 432.14324 162.7
[M+H-H2O]+ 376.17734 166.5
[M+HCOO]- 438.17828 180.3
[M+CH3COO]- 452.19393 224.1
[M+Na-2H]- 414.15475 184.1
[M]+ 393.17953 169.5
[M]- 393.18063 169.5
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.