CID 3009722

7-[1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]-4-methyl-1,4-benzothiazin-3-one

Structural Information

Molecular Formula
C13H14N4O2S
SMILES
CN1C(=O)CSC2=C1C=CC(=C2)C(CN3C=NC=N3)O
InChI
InChI=1S/C13H14N4O2S/c1-16-10-3-2-9(4-12(10)20-6-13(16)19)11(18)5-17-8-14-7-15-17/h2-4,7-8,11,18H,5-6H2,1H3
InChIKey
GQUUKBUKSMHJMT-UHFFFAOYSA-N
Compound name
7-[1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.08374 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09102 164.9
[M+Na]+ 313.07296 174.1
[M-H]- 289.07646 166.4
[M+NH4]+ 308.11756 177.9
[M+K]+ 329.04690 169.1
[M+H-H2O]+ 273.08100 156.6
[M+HCOO]- 335.08194 175.4
[M+CH3COO]- 349.09759 175.0
[M+Na-2H]- 311.05841 165.3
[M]+ 290.08319 165.9
[M]- 290.08429 165.9
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.