CID 3079880

126598-43-4

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CCN(CC)CCN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C16H20N4O3S/c1-3-19(4-2)9-10-20-16(21)15-14(11-17-20)24(22,23)13-8-6-5-7-12(13)18-15/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKey
NXPLGHNAKFUNKR-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethyl]-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

348.1256 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.132876 176.6
[M+Na]+ 371.114818 186.5
[M-H]- 347.118324 178.0
[M+NH4]+ 366.159423 190.2
[M+K]+ 387.088758 181.1
[M+H-H2O]+ 331.122860 168.1
[M+HCOO]- 393.123801 189.0
[M+CH3COO]- 407.139451 213.9
[M+Na-2H]- 369.100266 182.6
[M]+ 348.12505142 181.7
[M]- 348.12614858 181.7
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.