CID 1989092

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

Structural Information

Molecular Formula
C19H21N5O4S
SMILES
COC1=CC=CC=C1C2=NN=C(N2N)SCC(=O)NC3=CC(=CC(=C3)OC)OC
InChI
InChI=1S/C19H21N5O4S/c1-26-13-8-12(9-14(10-13)27-2)21-17(25)11-29-19-23-22-18(24(19)20)15-6-4-5-7-16(15)28-3/h4-10H,11,20H2,1-3H3,(H,21,25)
InChIKey
GDVDIDNVPJVKOH-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(2-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]+ 416.13872 195.9
[M+Na]+ 438.12066 203.7
[M-H]- 414.12416 202.5
[M+NH4]+ 433.16526 203.9
[M+K]+ 454.09460 198.9
[M+H-H2O]+ 398.12870 185.6
[M+HCOO]- 460.12964 213.2
[M+CH3COO]- 474.14529 227.6
[M+Na-2H]- 436.10611 195.1
[M]+ 415.13089 202.5
[M]- 415.13199 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.