CID 120151

29209-01-6

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CN1C(=O)CC2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C9H9NO3S/c1-10-9(11)6-7-4-2-3-5-8(7)14(10,12)13/h2-5H,6H2,1H3
InChIKey
GGPCERYTJXDGOH-UHFFFAOYSA-N
Compound name
2-methyl-1,1-dioxo-4H-1lambda6,2-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

211.03032 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 137.9
[M+Na]+ 234.01954 149.0
[M-H]- 210.02304 141.9
[M+NH4]+ 229.06414 159.3
[M+K]+ 249.99348 145.9
[M+H-H2O]+ 194.02758 132.6
[M+HCOO]- 256.02852 154.2
[M+CH3COO]- 270.04417 182.7
[M+Na-2H]- 232.00499 144.0
[M]+ 211.02977 140.4
[M]- 211.03087 140.4
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