CID 1890994

618427-26-2

Structural Information

Molecular Formula
C18H18N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=NC=CN=C4
InChI
InChI=1S/C18H18N6O3S/c1-2-24-17(13-10-19-5-6-20-13)22-23-18(24)28-11-16(25)21-12-3-4-14-15(9-12)27-8-7-26-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,25)
InChIKey
BZEMFIKPEQOMSM-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-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

0
References

0
Patents

398.11612 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12340 190.2
[M+Na]+ 421.10534 203.8
[M+NH4]+ 416.14994 195.5
[M+K]+ 437.07928 198.2
[M-H]- 397.10884 196.1
[M+Na-2H]- 419.09079 195.9
[M]+ 398.11557 194.1
[M]- 398.11667 194.1
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.