CID 11829978

2-(bromomethyl)thiophene

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)CBr

InChI

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

InChIKey

QZOBOLDDGXPTBP-UHFFFAOYSA-N

Compound name

2-(bromomethyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 787
Patents: 175.92953 Da
Monoisotopic Mass: 2.3
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]+	176.936806	121.9
[M+Na]+	198.918748	135.6
[M-H]-	174.922254	129.2
[M+NH4]+	193.963353	148.3
[M+K]+	214.892688	125.1
[M+H-H2O]+	158.926790	123.5
[M+HCOO]-	220.927731	141.3
[M+CH3COO]-	234.943381	174.8
[M+Na-2H]-	196.904196	128.2
[M]+	175.92898142	142.1
[M]-	175.93007858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe