CID 133083247

2055812-54-7

Structural Information

Molecular Formula

C₁₃H₁₉BrO₂S

SMILES

CCCCC(CC)COC1=C(SC(=C1)C=O)Br

InChI

InChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)9-16-12-7-11(8-15)17-13(12)14/h7-8,10H,3-6,9H2,1-2H3

InChIKey

VJMGHDAGOIUSEO-UHFFFAOYSA-N

Compound name

5-bromo-4-(2-ethylhexoxy)thiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 318.0289 Da
Monoisotopic Mass: 5.5
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]+	319.03618	162.4
[M+Na]+	341.01812	173.8
[M-H]-	317.02162	168.8
[M+NH4]+	336.06272	183.6
[M+K]+	356.99206	161.9
[M+H-H2O]+	301.02616	162.4
[M+HCOO]-	363.02710	178.7
[M+CH3COO]-	377.04275	202.5
[M+Na-2H]-	339.00357	162.5
[M]+	318.02835	187.2
[M]-	318.02945	187.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe