CID 3737492

Salor-int l414352-1ea

Structural Information

Molecular Formula
C18H16N4O4S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CO4
InChI
InChI=1S/C18H16N4O4S/c1-2-7-22-17(14-4-3-8-24-14)20-21-18(22)27-10-16(23)19-12-5-6-13-15(9-12)26-11-25-13/h2-6,8-9H,1,7,10-11H2,(H,19,23)
InChIKey
KPTPPGFFPXLWGX-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.08923 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09651 186.1
[M+Na]+ 407.07845 197.9
[M+NH4]+ 402.12305 191.7
[M+K]+ 423.05239 197.0
[M-H]- 383.08195 192.9
[M+Na-2H]- 405.06390 189.9
[M]+ 384.08868 190.0
[M]- 384.08978 190.0
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.