CID 3079887

126598-51-4

Structural Information

Molecular Formula
C15H18N4O4S
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2S(=O)(=O)C3=C1C(=O)NN=C3)[O-]
InChI
InChI=1S/C15H18N4O4S/c1-19(2,21)9-5-8-18-11-6-3-4-7-12(11)24(22,23)13-10-16-17-15(20)14(13)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,20)
InChIKey
POQJKHRZFVIUDT-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(1,5,5-trioxo-2H-pyridazino[4,5-b][1,4]benzothiazin-10-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 174.5
[M+Na]+ 373.09412 183.5
[M-H]- 349.09762 174.9
[M+NH4]+ 368.13872 187.0
[M+K]+ 389.06806 173.2
[M+H-H2O]+ 333.10216 171.2
[M+HCOO]- 395.10310 185.5
[M+CH3COO]- 409.11875 201.9
[M+Na-2H]- 371.07957 185.6
[M]+ 350.10435 175.5
[M]- 350.10545 175.5
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.