CID 1982043

3-(4-tert-butylphenyl)-5-[(3-fluorobenzyl)sulfanyl]-4-(4-methoxyphenyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C26H26FN3OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC4=CC(=CC=C4)F
InChI
InChI=1S/C26H26FN3OS/c1-26(2,3)20-10-8-19(9-11-20)24-28-29-25(32-17-18-6-5-7-21(27)16-18)30(24)22-12-14-23(31-4)15-13-22/h5-16H,17H2,1-4H3
InChIKey
QWXZWOOMVVGCJP-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.17807 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.18535 211.2
[M+Na]+ 470.16729 220.7
[M-H]- 446.17079 219.6
[M+NH4]+ 465.21189 218.8
[M+K]+ 486.14123 212.3
[M+H-H2O]+ 430.17533 199.3
[M+HCOO]- 492.17627 223.7
[M+CH3COO]- 506.19192 219.6
[M+Na-2H]- 468.15274 208.8
[M]+ 447.17752 215.4
[M]- 447.17862 215.4
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

No patent data available for this compound.