CID 28259900

1082558-21-1

Structural Information

Molecular Formula
C11H9NO5S
SMILES
C1CC1N2C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C11H9NO5S/c13-10-8-4-1-6(11(14)15)5-9(8)18(16,17)12(10)7-2-3-7/h1,4-5,7H,2-3H2,(H,14,15)
InChIKey
HCWXRWFYAUPEBF-UHFFFAOYSA-N
Compound name
2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.02014 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.02742 154.3
[M+Na]+ 290.00936 166.7
[M-H]- 266.01286 160.8
[M+NH4]+ 285.05396 169.4
[M+K]+ 305.98330 162.1
[M+H-H2O]+ 250.01740 150.1
[M+HCOO]- 312.01834 169.7
[M+CH3COO]- 326.03399 193.0
[M+Na-2H]- 287.99481 156.3
[M]+ 267.01959 161.1
[M]- 267.02069 161.1
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.