CID 1992116

585559-44-0

Structural Information

Molecular Formula
C18H20N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)OC)C3=NC=CN=C3
InChI
InChI=1S/C18H20N6O3S/c1-4-24-17(13-10-19-7-8-20-13)22-23-18(24)28-11-16(25)21-12-5-6-14(26-2)15(9-12)27-3/h5-10H,4,11H2,1-3H3,(H,21,25)
InChIKey
MOVDBYPXVMUQDS-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

400.13177 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13905 192.7
[M+Na]+ 423.12099 201.6
[M-H]- 399.12449 197.1
[M+NH4]+ 418.16559 199.1
[M+K]+ 439.09493 195.8
[M+H-H2O]+ 383.12903 181.7
[M+HCOO]- 445.12997 207.2
[M+CH3COO]- 459.14562 222.1
[M+Na-2H]- 421.10644 192.7
[M]+ 400.13122 199.6
[M]- 400.13232 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.