CID 122510135

1356861-54-5

Structural Information

Molecular Formula

C₁₃H₁₉BrOS

SMILES

CCCCC(CC)CC1=C(SC(=C1)C=O)Br

InChI

InChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14/h8-10H,3-7H2,1-2H3

InChIKey

PNBKVZNVWABGOG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 302.034 Da
Monoisotopic Mass: 6.2
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]+	303.04128	159.4
[M+Na]+	325.02322	171.0
[M-H]-	301.02672	165.8
[M+NH4]+	320.06782	181.2
[M+K]+	340.99716	158.6
[M+H-H2O]+	285.03126	159.6
[M+HCOO]-	347.03220	175.4
[M+CH3COO]-	361.04785	200.7
[M+Na-2H]-	323.00867	159.3
[M]+	302.03345	182.8
[M]-	302.03455	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe