CID 54068822

Thiochromane-8-carbaldehyde

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

C1CC2=C(C(=CC=C2)C=O)SC1

InChI

InChI=1S/C10H10OS/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h1,3-4,7H,2,5-6H2

InChIKey

MEYMGWZZKQKOJB-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-thiochromene-8-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 178.04524 Da
Monoisotopic Mass: 2.3
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]+	179.052516	133.3
[M+Na]+	201.034458	141.2
[M-H]-	177.037964	137.7
[M+NH4]+	196.079063	155.1
[M+K]+	217.008398	137.9
[M+H-H2O]+	161.042500	127.9
[M+HCOO]-	223.043441	149.9
[M+CH3COO]-	237.059091	146.7
[M+Na-2H]-	199.019906	138.6
[M]+	178.04469142	133.0
[M]-	178.04578858	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe