CID 21932915

203799-76-2

Structural Information

Molecular Formula
C28H31N3
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H31N3/c1-27(2,3)22-16-12-20(13-17-22)25-29-30-26(31(25)24-10-8-7-9-11-24)21-14-18-23(19-15-21)28(4,5)6/h7-19H,1-6H3
InChIKey
ADENFOWRGOZGCW-UHFFFAOYSA-N
Compound name
3,5-bis(4-tert-butylphenyl)-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

699
Patents

409.2518 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.25908 207.2
[M+Na]+ 432.24102 214.6
[M-H]- 408.24452 216.3
[M+NH4]+ 427.28562 215.4
[M+K]+ 448.21496 206.9
[M+H-H2O]+ 392.24906 195.4
[M+HCOO]- 454.25000 222.5
[M+CH3COO]- 468.26565 215.7
[M+Na-2H]- 430.22647 208.3
[M]+ 409.25125 208.1
[M]- 409.25235 208.1
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