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 192.1
[M+Na]+ 421.09412 201.1
[M-H]- 397.09762 201.8
[M+NH4]+ 416.13872 200.0
[M+K]+ 437.06806 199.1
[M+H-H2O]+ 381.10216 184.5
[M+HCOO]- 443.10310 206.4
[M+CH3COO]- 457.11875 202.3
[M+Na-2H]- 419.07957 192.1
[M]+ 398.10435 199.1
[M]- 398.10545 199.1
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.