CID 403666

7-methoxy-1,4-benzothiazin-3(4h)-one

Structural Information

Molecular Formula
C9H9NO2S
SMILES
COC1=CC2=C(C=C1)NC(=O)CS2
InChI
InChI=1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
InChIKey
ZITGVVWIRFDIBZ-UHFFFAOYSA-N
Compound name
7-methoxy-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

195.0354 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 136.9
[M+Na]+ 218.024618 145.6
[M-H]- 194.028124 138.9
[M+NH4]+ 213.069223 156.2
[M+K]+ 233.998558 141.9
[M+H-H2O]+ 178.032660 131.2
[M+HCOO]- 240.033601 151.3
[M+CH3COO]- 254.049251 178.8
[M+Na-2H]- 216.010066 141.8
[M]+ 195.03485142 136.8
[M]- 195.03594858 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe