CID 1995618

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

Structural Information

Molecular Formula
C22H27N5O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=CC(=CC(=C3)OC)OC
InChI
InChI=1S/C22H27N5O3S/c1-22(2,3)15-8-6-14(7-9-15)20-25-26-21(27(20)23)31-13-19(28)24-16-10-17(29-4)12-18(11-16)30-5/h6-12H,13,23H2,1-5H3,(H,24,28)
InChIKey
MGDUNHQXALGRAI-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.18347 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.19075 208.2
[M+Na]+ 464.17269 215.3
[M-H]- 440.17619 214.6
[M+NH4]+ 459.21729 215.4
[M+K]+ 480.14663 209.8
[M+H-H2O]+ 424.18073 198.2
[M+HCOO]- 486.18167 222.7
[M+CH3COO]- 500.19732 233.9
[M+Na-2H]- 462.15814 206.8
[M]+ 441.18292 213.8
[M]- 441.18402 213.8
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.