CID 1979083

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

Structural Information

Molecular Formula
C19H21N5O4S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=CC(=CC(=C3)OC)OC
InChI
InChI=1S/C19H21N5O4S/c1-26-14-6-4-12(5-7-14)18-22-23-19(24(18)20)29-11-17(25)21-13-8-15(27-2)10-16(9-13)28-3/h4-10H,11,20H2,1-3H3,(H,21,25)
InChIKey
YBESCKXMDYEOAE-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-methoxyphenyl)-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

415.13144 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.138716 195.9
[M+Na]+ 438.120658 203.7
[M-H]- 414.124164 202.5
[M+NH4]+ 433.165263 203.9
[M+K]+ 454.094598 198.9
[M+H-H2O]+ 398.128700 185.6
[M+HCOO]- 460.129641 213.2
[M+CH3COO]- 474.145291 227.6
[M+Na-2H]- 436.106106 195.1
[M]+ 415.13089142 202.5
[M]- 415.13198858 202.5
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.