CID 1603779

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

Structural Information

Molecular Formula
C28H30N4O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC(=CC=C4)OC
InChI
InChI=1S/C28H30N4O3S/c1-28(2,3)20-11-9-19(10-12-20)26-30-31-27(32(26)22-13-15-23(34-4)16-14-22)36-18-25(33)29-21-7-6-8-24(17-21)35-5/h6-17H,18H2,1-5H3,(H,29,33)
InChIKey
PDIILSKZHIFDEC-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.20386 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21114 224.9
[M+Na]+ 525.19308 231.4
[M-H]- 501.19658 234.3
[M+NH4]+ 520.23768 229.4
[M+K]+ 541.16702 224.8
[M+H-H2O]+ 485.20112 213.3
[M+HCOO]- 547.20206 238.2
[M+CH3COO]- 561.21771 242.5
[M+Na-2H]- 523.17853 223.0
[M]+ 502.20331 231.2
[M]- 502.20441 231.2
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.