CID 1997218

587005-13-8

Structural Information

Molecular Formula
C17H16N4O4S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CO4
InChI
InChI=1S/C17H16N4O4S/c1-2-21-16(13-4-3-7-23-13)19-20-17(21)26-9-15(22)18-11-5-6-12-14(8-11)25-10-24-12/h3-8H,2,9-10H2,1H3,(H,18,22)
InChIKey
JINAPRXESGOKPU-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

372.08923 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09651 183.3
[M+Na]+ 395.07845 193.7
[M-H]- 371.08195 194.3
[M+NH4]+ 390.12305 194.6
[M+K]+ 411.05239 193.5
[M+H-H2O]+ 355.08649 177.8
[M+HCOO]- 417.08743 200.4
[M+CH3COO]- 431.10308 195.2
[M+Na-2H]- 393.06390 182.4
[M]+ 372.08868 192.9
[M]- 372.08978 192.9
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