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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	256.06381	153.3
[M+Na]+	278.04575	164.4
[M+NH4]+	273.09035	161.6
[M+K]+	294.01969	155.9
[M-H]-	254.04925	154.8
[M+Na-2H]-	276.03120	160.2
[M]+	255.05598	155.7
[M]-	255.05708	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe