CID 2876008

101413-75-6

Structural Information

Molecular Formula
C17H14N2O4S
SMILES
C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C17H14N2O4S/c20-15(18-11-5-3-4-10(8-11)17(22)23)9-14-16(21)19-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2,(H,18,20)(H,19,21)(H,22,23)
InChIKey
ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Compound name
3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

342.0674 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07468 174.3
[M+Na]+ 365.05662 179.6
[M-H]- 341.06012 177.2
[M+NH4]+ 360.10122 185.5
[M+K]+ 381.03056 173.9
[M+H-H2O]+ 325.06466 166.5
[M+HCOO]- 387.06560 185.5
[M+CH3COO]- 401.08125 206.9
[M+Na-2H]- 363.04207 175.9
[M]+ 342.06685 172.4
[M]- 342.06795 172.4
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

No patent data available for this compound.