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]+ 256.06381 148.3
[M+Na]+ 278.04575 160.4
[M-H]- 254.04925 151.6
[M+NH4]+ 273.09035 171.4
[M+K]+ 294.01969 157.3
[M+H-H2O]+ 238.05379 145.2
[M+HCOO]- 300.05473 163.8
[M+CH3COO]- 314.07038 189.7
[M+Na-2H]- 276.03120 151.9
[M]+ 255.05598 153.9
[M]- 255.05708 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.