CID 119698

27685-90-1

Structural Information

Molecular Formula

C₇H₄ClNO₄S

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)OC(=O)N2

InChI

InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)

InChIKey

IBHCNMJSVDRBSY-UHFFFAOYSA-N

Compound name

2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 130
Patents: 232.95496 Da
Monoisotopic Mass: 1.2
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]+	233.96224	141.1
[M+Na]+	255.94418	155.0
[M-H]-	231.94768	145.7
[M+NH4]+	250.98878	160.6
[M+K]+	271.91812	151.2
[M+H-H2O]+	215.95222	137.6
[M+HCOO]-	277.95316	154.9
[M+CH3COO]-	291.96881	178.8
[M+Na-2H]-	253.92963	148.2
[M]+	232.95441	148.6
[M]-	232.95551	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe