CID 9800113

374886-51-8

Structural Information

Molecular Formula
C22H18N6O
SMILES
CC(C)C1=NN=C(N1C2=CC=CC3=NON=C32)C4=CN=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3
InChIKey
FQGLDGKVKDPVLO-UHFFFAOYSA-N
Compound name
4-[3-(6-phenylpyridin-3-yl)-5-propan-2-yl-1,2,4-triazol-4-yl]-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

382.1542 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16148 191.0
[M+Na]+ 405.14342 201.9
[M-H]- 381.14692 199.2
[M+NH4]+ 400.18802 197.1
[M+K]+ 421.11736 195.1
[M+H-H2O]+ 365.15146 178.3
[M+HCOO]- 427.15240 207.5
[M+CH3COO]- 441.16805 200.5
[M+Na-2H]- 403.12887 192.3
[M]+ 382.15365 194.9
[M]- 382.15475 194.9
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