CID 662541

618879-94-0

Structural Information

Molecular Formula
C19H18N4O4S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CO4
InChI
InChI=1S/C19H18N4O4S/c1-2-7-23-18(15-4-3-8-25-15)21-22-19(23)28-12-17(24)20-13-5-6-14-16(11-13)27-10-9-26-14/h2-6,8,11H,1,7,9-10,12H2,(H,20,24)
InChIKey
SVTVCGUMXIRBHX-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-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

6
References

0
Patents

398.1049 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11218 190.7
[M+Na]+ 421.09412 203.4
[M+NH4]+ 416.13872 196.3
[M+K]+ 437.06806 199.9
[M-H]- 397.09762 198.0
[M+Na-2H]- 419.07957 195.0
[M]+ 398.10435 194.9
[M]- 398.10545 194.9
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

No patent data available for this compound.