CID 6410492

Brn 1046501

Structural Information

Molecular Formula
C16H19N5O4S
SMILES
CN1CCN(CC1)C2=NN=C3C(=C2)N(C4=C(O3)C=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C16H19N5O4S/c1-19-5-7-21(8-6-19)15-10-13-16(18-17-15)25-14-9-11(26(22,23)24)3-4-12(14)20(13)2/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,24)
InChIKey
ZIBGEXKKJINSMV-UHFFFAOYSA-N
Compound name
5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazine-8-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.11578 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12306 187.4
[M+Na]+ 400.10500 200.9
[M+NH4]+ 395.14960 192.5
[M+K]+ 416.07894 194.4
[M-H]- 376.10850 189.1
[M+Na-2H]- 398.09045 190.5
[M]+ 377.11523 190.1
[M]- 377.11633 190.1
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.