CID 387270

Nsc680920

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CCC1C(=O)NC2=C(C=C(C=C2S1)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4S/c1-3-8-11(14)12-10-7(13(15)16)4-6(17-2)5-9(10)18-8/h4-5,8H,3H2,1-2H3,(H,12,14)
InChIKey
KHOLVQDVZCAUEC-UHFFFAOYSA-N
Compound name
2-ethyl-7-methoxy-5-nitro-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0518 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 153.8
[M+Na]+ 291.04102 160.9
[M-H]- 267.04452 155.7
[M+NH4]+ 286.08562 169.1
[M+K]+ 307.01496 152.9
[M+H-H2O]+ 251.04906 151.9
[M+HCOO]- 313.05000 168.2
[M+CH3COO]- 327.06565 188.5
[M+Na-2H]- 289.02647 158.3
[M]+ 268.05125 153.2
[M]- 268.05235 153.2
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.