CID 3074395

157023-80-8

Structural Information

Molecular Formula
C15H18N4O4S
SMILES
C[N+](C)(CCCN1C(=O)C2=C(C=N1)NC3=CC=CC=C3S2(=O)=O)[O-]
InChI
InChI=1S/C15H18N4O4S/c1-19(2,21)9-5-8-18-15(20)14-12(10-16-18)17-11-6-3-4-7-13(11)24(14,22)23/h3-4,6-7,10,17H,5,8-9H2,1-2H3
InChIKey
JHFFUSSKATWSJO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(4,5,5-trioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-3-yl)propan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1049 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11218 174.4
[M+Na]+ 373.09412 188.5
[M+NH4]+ 368.13872 182.1
[M+K]+ 389.06806 180.9
[M-H]- 349.09762 175.7
[M+Na-2H]- 371.07957 180.3
[M]+ 350.10435 177.3
[M]- 350.10545 177.3
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.