CID 11969521

61571-06-0

Structural Information

Molecular Formula

SMILES

C1CC(CSC1)C=O

InChI

InChI=1S/C6H10OS/c7-4-6-2-1-3-8-5-6/h4,6H,1-3,5H2

InChIKey

QWFSMJVKLCAOEB-UHFFFAOYSA-N

Compound name

thiane-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 130.04524 Da
Monoisotopic Mass: 0.8
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]+	131.05252	125.2
[M+Na]+	153.03446	136.0
[M+NH4]+	148.07906	135.3
[M+K]+	169.00840	127.6
[M-H]-	129.03796	127.7
[M+Na-2H]-	151.01991	130.6
[M]+	130.04469	127.8
[M]-	130.04579	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe