CID 23090757

4-bromo-2-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula

C₈H₇BrO₂S

SMILES

CSC1=C(C=CC(=C1)Br)C(=O)O

InChI

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

InChIKey

RRNVSDPZVLBTGE-UHFFFAOYSA-N

Compound name

4-bromo-2-methylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 245.93501 Da
Monoisotopic Mass: 3.5
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]+	246.942286	134.3
[M+Na]+	268.924228	146.8
[M-H]-	244.927734	140.1
[M+NH4]+	263.968833	155.6
[M+K]+	284.898168	134.9
[M+H-H2O]+	228.932270	135.1
[M+HCOO]-	290.933211	149.9
[M+CH3COO]-	304.948861	186.1
[M+Na-2H]-	266.909676	138.8
[M]+	245.93446142	155.0
[M]-	245.93555858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe