CID 3507590

272437-85-1

Structural Information

Molecular Formula
C10H9NO3S
SMILES
CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C10H9NO3S/c1-5-9(12)11-7-4-6(10(13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKey
QSSXMCACTGDTCK-UHFFFAOYSA-N
Compound name
2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
Patents

223.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.037596 144.0
[M+Na]+ 246.019538 152.3
[M-H]- 222.023044 144.6
[M+NH4]+ 241.064143 161.3
[M+K]+ 261.993478 147.9
[M+H-H2O]+ 206.027580 138.5
[M+HCOO]- 268.028521 155.7
[M+CH3COO]- 282.044171 182.8
[M+Na-2H]- 244.004986 146.3
[M]+ 223.02977142 142.9
[M]- 223.03086858 142.9
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