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]+ 336.07610 171.9
[M+Na]+ 358.05804 178.9
[M-H]- 334.06154 176.8
[M+NH4]+ 353.10264 181.2
[M+K]+ 374.03198 177.2
[M+H-H2O]+ 318.06608 163.1
[M+HCOO]- 380.06702 186.2
[M+CH3COO]- 394.08267 181.8
[M+Na-2H]- 356.04349 176.4
[M]+ 335.06827 175.3
[M]- 335.06937 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.