CID 2733187

154643-41-1

Structural Information

Molecular Formula
C21H19N3O
SMILES
COC1N(C(=NN1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H19N3O/c1-25-21-23(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)22-24(21)19-15-9-4-10-16-19/h2-16,21H,1H3
InChIKey
ZDSYEVZBXOPWNL-UHFFFAOYSA-N
Compound name
3-methoxy-2,4,5-triphenyl-3H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

329.1528 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16008 179.1
[M+Na]+ 352.14202 186.7
[M-H]- 328.14552 187.8
[M+NH4]+ 347.18662 189.7
[M+K]+ 368.11596 180.0
[M+H-H2O]+ 312.15006 166.8
[M+HCOO]- 374.15100 198.9
[M+CH3COO]- 388.16665 189.3
[M+Na-2H]- 350.12747 181.8
[M]+ 329.15225 178.4
[M]- 329.15335 178.4
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