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 156.1
[M+Na]+ 296.00216 167.1
[M-H]- 272.00566 159.4
[M+NH4]+ 291.04676 173.1
[M+K]+ 311.97610 163.5
[M+H-H2O]+ 256.01020 151.4
[M+HCOO]- 318.01114 168.3
[M+CH3COO]- 332.02679 188.3
[M+Na-2H]- 293.98761 161.1
[M]+ 273.01239 163.9
[M]- 273.01349 163.9
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.