CID 22591298

444722-03-6

Structural Information

Molecular Formula

C₈H₁₁BO₂S

SMILES

B(C1=C(C=C(C=C1)SC)C)(O)O

InChI

InChI=1S/C8H11BO2S/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5,10-11H,1-2H3

InChIKey

HVNDQDBZHJIHLK-UHFFFAOYSA-N

Compound name

(2-methyl-4-methylsulfanylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 182.05728 Da
Monoisotopic Mass: None
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]+	183.06456	135.1
[M+Na]+	205.04650	143.3
[M-H]-	181.05000	136.7
[M+NH4]+	200.09110	154.7
[M+K]+	221.02044	140.1
[M+H-H2O]+	165.05454	130.2
[M+HCOO]-	227.05548	150.8
[M+CH3COO]-	241.07113	176.5
[M+Na-2H]-	203.03195	136.8
[M]+	182.05673	136.4
[M]-	182.05783	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe