CID 3012973

Benzo[b]thiophene, 6-bromo-2,3,5-trimethyl-

Structural Information

Molecular Formula

C₁₁H₁₁BrS

SMILES

CC1=CC2=C(C=C1Br)SC(=C2C)C

InChI

InChI=1S/C11H11BrS/c1-6-4-9-7(2)8(3)13-11(9)5-10(6)12/h4-5H,1-3H3

InChIKey

WWQLVACPBPTTNJ-UHFFFAOYSA-N

Compound name

6-bromo-2,3,5-trimethyl-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.97649 Da
Monoisotopic Mass: 4.8
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]+	254.98377	140.2
[M+Na]+	276.96571	156.8
[M-H]-	252.96921	149.4
[M+NH4]+	272.01031	165.9
[M+K]+	292.93965	144.6
[M+H-H2O]+	236.97375	142.2
[M+HCOO]-	298.97469	159.1
[M+CH3COO]-	312.99034	157.7
[M+Na-2H]-	274.95116	145.0
[M]+	253.97594	164.3
[M]-	253.97704	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.