CID 3074393

157023-79-5

Structural Information

Molecular Formula
C14H16N4O4S
SMILES
C[N+](C)(CCN1C(=O)C2=C(C=N1)NC3=CC=CC=C3S2(=O)=O)[O-]
InChI
InChI=1S/C14H16N4O4S/c1-18(2,20)8-7-17-14(19)13-11(9-15-17)16-10-5-3-4-6-12(10)23(13,21)22/h3-6,9,16H,7-8H2,1-2H3
InChIKey
PNNSMLFJYIKRNT-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(4,5,5-trioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-3-yl)ethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.08923 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09651 170.2
[M+Na]+ 359.07845 179.6
[M-H]- 335.08195 170.7
[M+NH4]+ 354.12305 183.2
[M+K]+ 375.05239 169.5
[M+H-H2O]+ 319.08649 167.0
[M+HCOO]- 381.08743 181.5
[M+CH3COO]- 395.10308 198.9
[M+Na-2H]- 357.06390 181.7
[M]+ 336.08868 170.9
[M]- 336.08978 170.9
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.