CID 71587866

Methyl thiofuryl butanal

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CC1=C(C=CO1)SC(C)CC=O

InChI

InChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3

InChIKey

KOVPWECWUZGDHY-UHFFFAOYSA-N

Compound name

3-(2-methylfuran-3-yl)sulfanylbutanal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 54
Patents: 184.0558 Da
Monoisotopic Mass: 1.8
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]+	185.063076	139.0
[M+Na]+	207.045018	147.7
[M-H]-	183.048524	143.9
[M+NH4]+	202.089623	160.3
[M+K]+	223.018958	147.0
[M+H-H2O]+	167.053060	134.1
[M+HCOO]-	229.054001	157.9
[M+CH3COO]-	243.069651	180.3
[M+Na-2H]-	205.030466	140.6
[M]+	184.05525142	144.4
[M]-	184.05634858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe