CID 28259896

1082279-37-5

Structural Information

Molecular Formula
C11H11NO5S
SMILES
CC(C)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11NO5S/c1-6(2)12-10(13)8-4-3-7(11(14)15)5-9(8)18(12,16)17/h3-6H,1-2H3,(H,14,15)
InChIKey
RSRMBVAPXVTDPW-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0358 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.04308 157.6
[M+Na]+ 292.02502 167.2
[M+NH4]+ 287.06962 164.6
[M+K]+ 307.99896 162.1
[M-H]- 268.02852 155.8
[M+Na-2H]- 290.01047 160.1
[M]+ 269.03525 158.7
[M]- 269.03635 158.7
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.