CID 3079878

126598-41-2

Structural Information

Molecular Formula
C14H16N4O3S
SMILES
CN(C)CCN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C14H16N4O3S/c1-17(2)7-8-18-14(19)13-12(9-15-18)22(20,21)11-6-4-3-5-10(11)16-13/h3-6,9,16H,7-8H2,1-2H3
InChIKey
WDHRFLSBFQVOCW-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)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

320.0943 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.101576 168.2
[M+Na]+ 343.083518 179.0
[M-H]- 319.087024 169.9
[M+NH4]+ 338.128123 183.0
[M+K]+ 359.057458 174.0
[M+H-H2O]+ 303.091560 160.1
[M+HCOO]- 365.092501 181.2
[M+CH3COO]- 379.108151 178.9
[M+Na-2H]- 341.068966 175.1
[M]+ 320.09375142 172.7
[M]- 320.09484858 172.7
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.