CID 386338

Nsc678121

Structural Information

Molecular Formula
C21H17N3O3
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)OCC4=CC=CC=C4
InChI
InChI=1S/C21H17N3O3/c25-24(26)18-11-12-20-19(13-18)21(27-15-17-9-5-2-6-10-17)22-23(20)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKey
RUJMERFUMDLBHZ-UHFFFAOYSA-N
Compound name
1-benzyl-5-nitro-3-phenylmethoxyindazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

359.12698 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13426 184.3
[M+Na]+ 382.11620 191.1
[M-H]- 358.11970 192.7
[M+NH4]+ 377.16080 195.2
[M+K]+ 398.09014 181.1
[M+H-H2O]+ 342.12424 177.4
[M+HCOO]- 404.12518 207.4
[M+CH3COO]- 418.14083 208.8
[M+Na-2H]- 380.10165 191.5
[M]+ 359.12643 185.6
[M]- 359.12753 185.6
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.