CID 3079883

126598-47-8

Structural Information

Molecular Formula
C15H18N4O4S
SMILES
CC(CCN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2)N(C)O
InChI
InChI=1S/C15H18N4O4S/c1-10(18(2)21)7-8-19-15(20)14-13(9-16-19)24(22,23)12-6-4-3-5-11(12)17-14/h3-6,9-10,17,21H,7-8H2,1-2H3
InChIKey
XAJHKWJWONZRNB-UHFFFAOYSA-N
Compound name
2-[3-[hydroxy(methyl)amino]butyl]-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

350.1049 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11218 174.9
[M+Na]+ 373.09412 184.1
[M-H]- 349.09762 175.1
[M+NH4]+ 368.13872 187.5
[M+K]+ 389.06806 179.5
[M+H-H2O]+ 333.10216 167.2
[M+HCOO]- 395.10310 185.2
[M+CH3COO]- 409.11875 211.9
[M+Na-2H]- 371.07957 180.4
[M]+ 350.10435 178.8
[M]- 350.10545 178.8
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.