CID 16656129

Methyl 4-bromo-2-mercaptobenzoate

Structural Information

Molecular Formula

C₈H₇BrO₂S

SMILES

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

InChI

InChI=1S/C8H7BrO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,1H3

InChIKey

OCYYNJBCBCZDLK-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-sulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 245.93501 Da
Monoisotopic Mass: 3.6
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]+	246.94229	133.6
[M+Na]+	268.92423	146.7
[M-H]-	244.92773	140.9
[M+NH4]+	263.96883	155.7
[M+K]+	284.89817	135.8
[M+H-H2O]+	228.93227	134.3
[M+HCOO]-	290.93321	150.7
[M+CH3COO]-	304.94886	187.9
[M+Na-2H]-	266.90968	138.6
[M]+	245.93446	156.0
[M]-	245.93556	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe