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

2
Annotation Hits: 0
References: 101
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]+	131.052516	124.4
[M+Na]+	153.034458	130.4
[M-H]-	129.037964	127.6
[M+NH4]+	148.079063	146.7
[M+K]+	169.008398	129.1
[M+H-H2O]+	113.042500	119.4
[M+HCOO]-	175.043441	140.7
[M+CH3COO]-	189.059091	168.5
[M+Na-2H]-	151.019906	127.8
[M]+	130.04469142	121.9
[M]-	130.04578858	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe