CID 43436744

Methyl 2-bromo-5-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula

C₈H₆BrClO₄S

SMILES

COC(=O)C1=C(C=CC(=C1)S(=O)(=O)Cl)Br

InChI

InChI=1S/C8H6BrClO4S/c1-14-8(11)6-4-5(15(10,12)13)2-3-7(6)9/h2-4H,1H3

InChIKey

VTKLAUKULKOFHH-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-chlorosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 311.88586 Da
Monoisotopic Mass: 2.7
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]+	312.89314	142.7
[M+Na]+	334.87508	146.0
[M+NH4]+	329.91968	146.6
[M+K]+	350.84902	146.1
[M-H]-	310.87858	141.6
[M+Na-2H]-	332.86053	145.6
[M]+	311.88531	142.3
[M]-	311.88641	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe