CID 1071795

Salor-int l368822-1ea

Structural Information

Molecular Formula
C18H17N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=NC=C4
InChI
InChI=1S/C18H17N5O3S/c1-2-23-17(12-5-7-19-8-6-12)21-22-18(23)27-10-16(24)20-13-3-4-14-15(9-13)26-11-25-14/h3-9H,2,10-11H2,1H3,(H,20,24)
InChIKey
INEJPJSIXCHDMP-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

383.10522 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11250 186.4
[M+Na]+ 406.09444 199.2
[M+NH4]+ 401.13904 192.4
[M+K]+ 422.06838 195.6
[M-H]- 382.09794 192.5
[M+Na-2H]- 404.07989 191.8
[M]+ 383.10467 190.3
[M]- 383.10577 190.3
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

patents stripe