CID 3936632

116971-11-0

Structural Information

Molecular Formula

C₁₀H₁₄Br₂S

SMILES

CCCCCCC1=C(SC(=C1)Br)Br

InChI

InChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3

InChIKey

NSYFIAVPXHGRSH-UHFFFAOYSA-N

Compound name

2,5-dibromo-3-hexylthiophene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 725
Patents: 323.9183 Da
Monoisotopic Mass: 6.6
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]+	324.92558	142.1
[M+Na]+	346.90752	154.8
[M-H]-	322.91102	149.6
[M+NH4]+	341.95212	163.4
[M+K]+	362.88146	138.3
[M+H-H2O]+	306.91556	150.7
[M+HCOO]-	368.91650	155.5
[M+CH3COO]-	382.93215	207.0
[M+Na-2H]-	344.89297	145.9
[M]+	323.91775	179.2
[M]-	323.91885	179.2

Literature stripe

literature stripe

Patent stripe

patents stripe