CID 1888742

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

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H30N4O2S/c1-19-8-6-7-9-24(19)29-25(33)18-35-27-31-30-26(20-10-12-21(13-11-20)28(2,3)4)32(27)22-14-16-23(34-5)17-15-22/h6-17H,18H2,1-5H3,(H,29,33)
InChIKey
LTTRSPDMAWFGMB-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.20895 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 222.0
[M+Na]+ 509.19817 229.0
[M-H]- 485.20167 231.5
[M+NH4]+ 504.24277 227.4
[M+K]+ 525.17211 221.5
[M+H-H2O]+ 469.20621 210.6
[M+HCOO]- 531.20715 235.2
[M+CH3COO]- 545.22280 240.4
[M+Na-2H]- 507.18362 219.8
[M]+ 486.20840 227.1
[M]- 486.20950 227.1
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

No patent data available for this compound.