CID 11441792

150405-69-9

Structural Information

Molecular Formula
C30H27N3
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H27N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-21H,1-3H3
InChIKey
ZVFQEOPUXVPSLB-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22023
Patents

429.2205 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.22778 210.9
[M+Na]+ 452.20972 218.0
[M-H]- 428.21322 222.4
[M+NH4]+ 447.25432 217.1
[M+K]+ 468.18366 208.6
[M+H-H2O]+ 412.21776 197.1
[M+HCOO]- 474.21870 227.8
[M+CH3COO]- 488.23435 218.8
[M+Na-2H]- 450.19517 211.8
[M]+ 429.21995 209.9
[M]- 429.22105 209.9
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