CID 689104

30322-02-2

Structural Information

Molecular Formula
C9H9NOS
SMILES
CC1=CC2=C(C=C1)NC(=O)CS2
InChI
InChI=1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
InChIKey
ODJQMWDFNLNCTM-UHFFFAOYSA-N
Compound name
7-methyl-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

179.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 134.8
[M+Na]+ 202.02970 148.0
[M+NH4]+ 197.07430 144.7
[M+K]+ 218.00364 139.1
[M-H]- 178.03320 137.3
[M+Na-2H]- 200.01515 140.6
[M]+ 179.03993 137.9
[M]- 179.04103 137.9
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