CID 520703

3-(bromomethyl)thiophene

Structural Information

Molecular Formula

SMILES

C1=CSC=C1CBr

InChI

InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2

InChIKey

KBWHYRUAHXHHFO-UHFFFAOYSA-N

Compound name

3-(bromomethyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 955
Patents: 175.92953 Da
Monoisotopic Mass: 2.2
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]+	176.93681	121.9
[M+Na]+	198.91875	135.6
[M-H]-	174.92225	129.2
[M+NH4]+	193.96335	148.3
[M+K]+	214.89269	125.1
[M+H-H2O]+	158.92679	123.5
[M+HCOO]-	220.92773	141.3
[M+CH3COO]-	234.94338	174.8
[M+Na-2H]-	196.90420	128.2
[M]+	175.92898	142.1
[M]-	175.93008	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.