CID 388435

Nsc683357

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
CCCCC1C(=O)NC2=C(C=C(C=C2S1)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O4S/c1-3-4-5-10-13(16)14-12-9(15(17)18)6-8(19-2)7-11(12)20-10/h6-7,10H,3-5H2,1-2H3,(H,14,16)
InChIKey
RBWDSHXSDSKDTN-UHFFFAOYSA-N
Compound name
2-butyl-7-methoxy-5-nitro-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.08307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 162.9
[M+Na]+ 319.07229 169.1
[M-H]- 295.07579 164.4
[M+NH4]+ 314.11689 177.1
[M+K]+ 335.04623 160.7
[M+H-H2O]+ 279.08033 160.6
[M+HCOO]- 341.08127 176.6
[M+CH3COO]- 355.09692 194.5
[M+Na-2H]- 317.05774 166.5
[M]+ 296.08252 163.0
[M]- 296.08362 163.0
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.