CID 234937

2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetic acid

Structural Information

Molecular Formula
C10H9NO3S
SMILES
C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)O
InChI
InChI=1S/C10H9NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChIKey
QWXLTZQRYJBZQT-UHFFFAOYSA-N
Compound name
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

25
Patents

223.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.037596 144.1
[M+Na]+ 246.019538 151.6
[M-H]- 222.023044 144.4
[M+NH4]+ 241.064143 161.1
[M+K]+ 261.993478 147.2
[M+H-H2O]+ 206.027580 138.4
[M+HCOO]- 268.028521 155.9
[M+CH3COO]- 282.044171 181.5
[M+Na-2H]- 244.004986 147.1
[M]+ 223.02977142 142.6
[M]- 223.03086858 142.6
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