CID 54593942

2-methyl-1,3-benzoxazole-6-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₆ClNO₃S

SMILES

CC1=NC2=C(O1)C=C(C=C2)S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClNO3S/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3

InChIKey

NHBYTQPVOGBVBM-UHFFFAOYSA-N

Compound name

2-methyl-1,3-benzoxazole-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 230.9757 Da
Monoisotopic Mass: 2.2
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]+	231.98298	144.8
[M+Na]+	253.96492	159.3
[M+NH4]+	249.00952	153.4
[M+K]+	269.93886	153.3
[M-H]-	229.96842	146.9
[M+Na-2H]-	251.95037	150.2
[M]+	230.97515	148.3
[M]-	230.97625	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe