CID 3074405

157023-85-3

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CCN(CC)CCN1C(=O)C2=C(C=N1)NC3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C16H20N4O3S/c1-3-19(4-2)9-10-20-16(21)15-13(11-17-20)18-12-7-5-6-8-14(12)24(15,22)23/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKey
TVGZJMOJRUJZDP-UHFFFAOYSA-N
Compound name
3-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-4-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]+ 349.13288 178.3
[M+Na]+ 371.11482 191.2
[M+NH4]+ 366.15942 185.8
[M+K]+ 387.08876 180.9
[M-H]- 347.11832 179.2
[M+Na-2H]- 369.10027 183.8
[M]+ 348.12505 180.9
[M]- 348.12615 180.9
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.