CID 645976

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

Structural Information

Molecular Formula
C10H9NO3S
SMILES
C1C(=O)N(C2=CC=CC=C2S1)CC(=O)O
InChI
InChI=1S/C10H9NO3S/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
JLTWTIZTEXPRTI-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

9
Patents

223.03032 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.037596 143.9
[M+Na]+ 246.019538 151.7
[M-H]- 222.023044 145.6
[M+NH4]+ 241.064143 161.6
[M+K]+ 261.993478 148.3
[M+H-H2O]+ 206.027580 137.9
[M+HCOO]- 268.028521 157.2
[M+CH3COO]- 282.044171 184.0
[M+Na-2H]- 244.004986 147.3
[M]+ 223.02977142 144.2
[M]- 223.03086858 144.2
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