CID 662597

618427-24-0

Structural Information

Molecular Formula
C17H16N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=NC=CN=C4
InChI
InChI=1S/C17H16N6O3S/c1-2-23-16(12-8-18-5-6-19-12)21-22-17(23)27-9-15(24)20-11-3-4-13-14(7-11)26-10-25-13/h3-8H,2,9-10H2,1H3,(H,20,24)
InChIKey
GNKQPUOUAVQFMZ-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-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

6
Patents

384.10046 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10774 186.3
[M+Na]+ 407.08968 195.9
[M-H]- 383.09318 193.2
[M+NH4]+ 402.13428 193.5
[M+K]+ 423.06362 192.9
[M+H-H2O]+ 367.09772 177.2
[M+HCOO]- 429.09866 199.1
[M+CH3COO]- 443.11431 195.9
[M+Na-2H]- 405.07513 186.4
[M]+ 384.09991 192.2
[M]- 384.10101 192.2
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

patents stripe