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

literature stripe

Patent stripe

patents stripe