CID 44149677

Brn 4513044

Structural Information

Molecular Formula
C15H16N2O2S
SMILES
CCN1C(=O)CSC2=C1C=C(C=C2)/C(=N/OCC#C)/C
InChI
InChI=1S/C15H16N2O2S/c1-4-8-19-16-11(3)12-6-7-14-13(9-12)17(5-2)15(18)10-20-14/h1,6-7,9H,5,8,10H2,2-3H3/b16-11+
InChIKey
BYIDTVTTXXLKML-LFIBNONCSA-N
Compound name
4-ethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09326 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10054 167.4
[M+Na]+ 311.08248 177.0
[M-H]- 287.08598 170.0
[M+NH4]+ 306.12708 182.0
[M+K]+ 327.05642 171.5
[M+H-H2O]+ 271.09052 154.3
[M+HCOO]- 333.09146 177.5
[M+CH3COO]- 347.10711 211.2
[M+Na-2H]- 309.06793 167.9
[M]+ 288.09271 164.8
[M]- 288.09381 164.8
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.