CID 86005743

Methyl 2-bromo-2-(methylsulfanyl)acetate

Structural Information

Molecular Formula

C₄H₇BrO₂S

SMILES

COC(=O)C(SC)Br

InChI

InChI=1S/C4H7BrO2S/c1-7-4(6)3(5)8-2/h3H,1-2H3

InChIKey

QIZYHQCOQQDRDR-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2-methylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.93501 Da
Monoisotopic Mass: 1.7
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]+	198.94229	125.2
[M+Na]+	220.92423	136.8
[M-H]-	196.92773	129.0
[M+NH4]+	215.96883	148.7
[M+K]+	236.89817	127.2
[M+H-H2O]+	180.93227	126.1
[M+HCOO]-	242.93321	140.8
[M+CH3COO]-	256.94886	179.9
[M+Na-2H]-	218.90968	129.6
[M]+	197.93446	146.9
[M]-	197.93556	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe