CID 1887947

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylphenyl)ethanone

Structural Information

Molecular Formula
C28H29N3O2S
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H29N3O2S/c1-19-6-8-20(9-7-19)25(32)18-34-27-30-29-26(21-10-12-22(13-11-21)28(2,3)4)31(27)23-14-16-24(33-5)17-15-23/h6-17H,18H2,1-5H3
InChIKey
SXWMKRYLWOLFGD-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.19806 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.20534 218.8
[M+Na]+ 494.18728 226.7
[M-H]- 470.19078 228.3
[M+NH4]+ 489.23188 225.1
[M+K]+ 510.16122 219.3
[M+H-H2O]+ 454.19532 207.6
[M+HCOO]- 516.19626 230.9
[M+CH3COO]- 530.21191 236.0
[M+Na-2H]- 492.17273 215.4
[M]+ 471.19751 224.5
[M]- 471.19861 224.5
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.