CID 57578811

1048357-77-2

Structural Information

Molecular Formula

C₁₀H₈BrClS

SMILES

CC1=C(C2=C(S1)C=CC(=C2)Cl)CBr

InChI

InChI=1S/C10H8BrClS/c1-6-9(5-11)8-4-7(12)2-3-10(8)13-6/h2-4H,5H2,1H3

InChIKey

PORAALJJCHVASE-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-5-chloro-2-methyl-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 273.92188 Da
Monoisotopic Mass: 5.0
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]+	274.92916	142.7
[M+Na]+	296.91110	159.9
[M-H]-	272.91460	151.6
[M+NH4]+	291.95570	168.2
[M+K]+	312.88504	146.0
[M+H-H2O]+	256.91914	145.4
[M+HCOO]-	318.92008	157.5
[M+CH3COO]-	332.93573	159.9
[M+Na-2H]-	294.89655	148.2
[M]+	273.92133	167.8
[M]-	273.92243	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe