CID 1051724

578758-45-9

Structural Information

Molecular Formula
C17H18N6O3S
SMILES
COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=NC=C3)OC
InChI
InChI=1S/C17H18N6O3S/c1-25-13-7-12(8-14(9-13)26-2)20-15(24)10-27-17-22-21-16(23(17)18)11-3-5-19-6-4-11/h3-9H,10,18H2,1-2H3,(H,20,24)
InChIKey
KPDOCJMFPHBATJ-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-4-yl-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

386.11612 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12340 187.5
[M+Na]+ 409.10534 195.9
[M-H]- 385.10884 192.9
[M+NH4]+ 404.14994 195.2
[M+K]+ 425.07928 190.3
[M+H-H2O]+ 369.11338 177.0
[M+HCOO]- 431.11432 204.1
[M+CH3COO]- 445.12997 221.1
[M+Na-2H]- 407.09079 188.2
[M]+ 386.11557 192.1
[M]- 386.11667 192.1
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.