CID 106283

67970-26-7

Structural Information

Molecular Formula
C10H11NO4S2
SMILES
C1=CC=C2C(=C1)N=C(O2)SCCCS(=O)(=O)O
InChI
InChI=1S/C10H11NO4S2/c12-17(13,14)7-3-6-16-10-11-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
InChIKey
CWPPRZUNMZLOSE-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylsulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.01294 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02022 157.9
[M+Na]+ 296.00216 168.9
[M+NH4]+ 291.04676 165.1
[M+K]+ 311.97610 162.1
[M-H]- 272.00566 158.9
[M+Na-2H]- 293.98761 160.9
[M]+ 273.01239 160.6
[M]- 273.01349 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.