CID 382394

Nsc669952

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
CC1C(=O)NC2=C(C=C(C=C2S1)OC)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O4S/c1-5-10(13)11-9-7(12(14)15)3-6(16-2)4-8(9)17-5/h3-5H,1-2H3,(H,11,13)
InChIKey
UDNMGKQECYDBAY-UHFFFAOYSA-N
Compound name
7-methoxy-2-methyl-5-nitro-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03613 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.043406 149.2
[M+Na]+ 277.025348 156.7
[M-H]- 253.028854 151.3
[M+NH4]+ 272.069953 165.1
[M+K]+ 292.999288 149.0
[M+H-H2O]+ 237.033390 147.5
[M+HCOO]- 299.034331 163.9
[M+CH3COO]- 313.049981 185.4
[M+Na-2H]- 275.010796 154.2
[M]+ 254.03558142 148.3
[M]- 254.03667858 148.3
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.