CID 57116941

Methyl 2-(2-bromothiophen-3-yl)acetate

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

COC(=O)CC1=C(SC=C1)Br

InChI

InChI=1S/C7H7BrO2S/c1-10-6(9)4-5-2-3-11-7(5)8/h2-3H,4H2,1H3

InChIKey

VRQKIUDOIMNBNZ-UHFFFAOYSA-N

Compound name

methyl 2-(2-bromothiophen-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 233.93501 Da
Monoisotopic Mass: 2.4
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]+	234.942286	136.4
[M+Na]+	256.924228	149.6
[M-H]-	232.927734	143.7
[M+NH4]+	251.968833	160.6
[M+K]+	272.898168	139.2
[M+H-H2O]+	216.932270	137.4
[M+HCOO]-	278.933211	154.7
[M+CH3COO]-	292.948861	184.1
[M+Na-2H]-	254.909676	140.1
[M]+	233.93446142	158.9
[M]-	233.93555858	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe