CID 15158613

16331-62-7

Structural Information

Molecular Formula

C₇H₄ClNO₃S

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)C=NO2

InChI

InChI=1S/C7H4ClNO3S/c8-13(10,11)6-1-2-7-5(3-6)4-9-12-7/h1-4H

InChIKey

VOTYKHCJXKHHEQ-UHFFFAOYSA-N

Compound name

1,2-benzoxazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 216.96004 Da
Monoisotopic Mass: 1.7
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]+	217.96732	138.4
[M+Na]+	239.94926	152.0
[M-H]-	215.95276	144.0
[M+NH4]+	234.99386	159.1
[M+K]+	255.92320	149.1
[M+H-H2O]+	199.95730	134.4
[M+HCOO]-	261.95824	153.4
[M+CH3COO]-	275.97389	178.7
[M+Na-2H]-	237.93471	146.3
[M]+	216.95949	146.6
[M]-	216.96059	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe