CID 127161

Idph-791

Structural Information

Molecular Formula
C9H7N3OS
SMILES
C1C2=NNC(=O)N2C3=CC=CC=C3S1
InChI
InChI=1S/C9H7N3OS/c13-9-11-10-8-5-14-7-4-2-1-3-6(7)12(8)9/h1-4H,5H2,(H,11,13)
InChIKey
DEHMKMLLYRNHIJ-UHFFFAOYSA-N
Compound name
2,4-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

205.03099 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.03827 139.1
[M+Na]+ 228.02021 150.9
[M-H]- 204.02371 140.1
[M+NH4]+ 223.06481 158.4
[M+K]+ 243.99415 145.9
[M+H-H2O]+ 188.02825 132.8
[M+HCOO]- 250.02919 153.0
[M+CH3COO]- 264.04484 151.9
[M+Na-2H]- 226.00566 144.9
[M]+ 205.03044 140.0
[M]- 205.03154 140.0
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

patents stripe