CID 130799260

Schembl21963830

Structural Information

Molecular Formula

C₁₀H₇BrOS

SMILES

CC1=C(C2=C(S1)C(=CC=C2)Br)C=O

InChI

InChI=1S/C10H7BrOS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-5H,1H3

InChIKey

SJBOAFHWCQLNCY-UHFFFAOYSA-N

Compound name

7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 253.9401 Da
Monoisotopic Mass: 3.5
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]+	254.94738	138.7
[M+Na]+	276.92932	154.9
[M-H]-	252.93282	147.7
[M+NH4]+	271.97392	163.9
[M+K]+	292.90326	142.8
[M+H-H2O]+	236.93736	140.5
[M+HCOO]-	298.93830	158.2
[M+CH3COO]-	312.95395	156.1
[M+Na-2H]-	274.91477	144.6
[M]+	253.93955	162.7
[M]-	253.94065	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe