CID 3079882

126598-46-7

Structural Information

Molecular Formula

C₁₄H₁₆N₄O₄S

SMILES

CC(CN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2)N(C)O

InChI

InChI=1S/C14H16N4O4S/c1-9(17(2)20)8-18-14(19)13-12(7-15-18)23(21,22)11-6-4-3-5-10(11)16-13/h3-7,9,16,20H,8H2,1-2H3

InChIKey

MESOFSFGEZXEQU-UHFFFAOYSA-N

Compound name

2-[2-[hydroxy(methyl)amino]propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 336.08923 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	337.096506	170.7
[M+Na]+	359.078448	180.4
[M-H]-	335.081954	171.1
[M+NH4]+	354.123053	183.8
[M+K]+	375.052388	175.9
[M+H-H2O]+	319.086490	163.2
[M+HCOO]-	381.087431	181.3
[M+CH3COO]-	395.103081	209.0
[M+Na-2H]-	357.063896	176.6
[M]+	336.08868142	174.3
[M]-	336.08977858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.