CID 645890

3-(1,1-dioxido-1,2-thiazinan-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H13NO4S
SMILES
C1CCS(=O)(=O)N(C1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKey
BDUXZYWBMNHIMV-UHFFFAOYSA-N
Compound name
3-(1,1-dioxothiazinan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

255.05653 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 152.3
[M+Na]+ 278.045748 159.7
[M-H]- 254.049254 156.3
[M+NH4]+ 273.090353 169.3
[M+K]+ 294.019688 156.5
[M+H-H2O]+ 238.053790 145.9
[M+HCOO]- 300.054731 165.8
[M+CH3COO]- 314.070381 186.7
[M+Na-2H]- 276.031196 154.9
[M]+ 255.05598142 151.3
[M]- 255.05707858 151.3
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.