CID 28881485

1040033-65-5

Structural Information

Molecular Formula
C10H9NO5S
SMILES
CCN1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C10H9NO5S/c1-2-11-9(12)7-4-3-6(10(13)14)5-8(7)17(11,15)16/h3-5H,2H2,1H3,(H,13,14)
InChIKey
ITXJWRLNYSGFTE-UHFFFAOYSA-N
Compound name
2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.02014 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02742 148.4
[M+Na]+ 278.00936 159.9
[M-H]- 254.01286 151.5
[M+NH4]+ 273.05396 169.1
[M+K]+ 293.98330 156.8
[M+H-H2O]+ 238.01740 144.4
[M+HCOO]- 300.01834 164.5
[M+CH3COO]- 314.03399 188.4
[M+Na-2H]- 275.99481 150.9
[M]+ 255.01959 153.8
[M]- 255.02069 153.8
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.