CID 845149

22230-37-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
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

patents stripe