CID 125424155

2044796-43-0

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CC1(C2=C(C=CC(=C2)C(=O)O)N(S1(=O)=O)C)C
InChI
InChI=1S/C11H13NO4S/c1-11(2)8-6-7(10(13)14)4-5-9(8)12(3)17(11,15)16/h4-6H,1-3H3,(H,13,14)
InChIKey
LWEUAEQGIMFHMI-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2,2-dioxo-2,1-benzothiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05653 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 148.3
[M+Na]+ 278.045748 160.4
[M-H]- 254.049254 151.6
[M+NH4]+ 273.090353 171.4
[M+K]+ 294.019688 157.3
[M+H-H2O]+ 238.053790 145.2
[M+HCOO]- 300.054731 163.8
[M+CH3COO]- 314.070381 189.7
[M+Na-2H]- 276.031196 151.9
[M]+ 255.05598142 153.9
[M]- 255.05707858 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.