CID 3578356

538336-32-2

Structural Information

Molecular Formula
C13H13N5O4S
SMILES
C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=CN3NC=O
InChI
InChI=1S/C13H13N5O4S/c19-8-15-18-7-14-17-13(18)23-6-12(20)16-9-1-2-10-11(5-9)22-4-3-21-10/h1-2,5,7-8H,3-4,6H2,(H,15,19)(H,16,20)
InChIKey
IOGGDWKIQLMKFO-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-formamido-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.06882 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.076096 171.9
[M+Na]+ 358.058038 178.9
[M-H]- 334.061544 176.8
[M+NH4]+ 353.102643 181.2
[M+K]+ 374.031978 177.2
[M+H-H2O]+ 318.066080 163.1
[M+HCOO]- 380.067021 186.2
[M+CH3COO]- 394.082671 181.8
[M+Na-2H]- 356.043486 176.4
[M]+ 335.06827142 175.3
[M]- 335.06936858 175.3
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

No patent data available for this compound.