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

2
Annotation Hits: 2
References: 1
Patents: 273.01294 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	274.020216	156.1
[M+Na]+	296.002158	167.1
[M-H]-	272.005664	159.4
[M+NH4]+	291.046763	173.1
[M+K]+	311.976098	163.5
[M+H-H2O]+	256.010200	151.4
[M+HCOO]-	318.011141	168.3
[M+CH3COO]-	332.026791	188.3
[M+Na-2H]-	293.987606	161.1
[M]+	273.01239142	163.9
[M]-	273.01348858	163.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.