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]+ 256.06381 152.3
[M+Na]+ 278.04575 159.7
[M-H]- 254.04925 156.3
[M+NH4]+ 273.09035 169.3
[M+K]+ 294.01969 156.5
[M+H-H2O]+ 238.05379 145.9
[M+HCOO]- 300.05473 165.8
[M+CH3COO]- 314.07038 186.7
[M+Na-2H]- 276.03120 154.9
[M]+ 255.05598 151.3
[M]- 255.05708 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.