CID 66769241

3-nitro-1-(triphenylmethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C21H16N4O2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC(=N4)[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O2/c26-25(27)20-22-16-24(23-20)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKey
GYCQEPVOBNGPAQ-UHFFFAOYSA-N
Compound name
3-nitro-1-trityl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

356.12732 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13460 182.2
[M+Na]+ 379.11654 186.7
[M-H]- 355.12004 190.9
[M+NH4]+ 374.16114 189.9
[M+K]+ 395.09048 176.5
[M+H-H2O]+ 339.12458 174.3
[M+HCOO]- 401.12552 202.3
[M+CH3COO]- 415.14117 206.3
[M+Na-2H]- 377.10199 190.8
[M]+ 356.12677 178.5
[M]- 356.12787 178.5
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

patents stripe