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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	351.112176	174.5
[M+Na]+	373.094118	183.5
[M-H]-	349.097624	174.9
[M+NH4]+	368.138723	187.0
[M+K]+	389.068058	173.2
[M+H-H2O]+	333.102160	171.2
[M+HCOO]-	395.103101	185.5
[M+CH3COO]-	409.118751	201.9
[M+Na-2H]-	371.079566	185.6
[M]+	350.10435142	175.5
[M]-	350.10544858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.