CID 53905725

6-(chloromethyl)-3,4-dihydro-2h-1-benzothiopyran

Structural Information

Molecular Formula

C₁₀H₁₁ClS

SMILES

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

InChI

InChI=1S/C10H11ClS/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h3-4,6H,1-2,5,7H2

InChIKey

IAFNLQZLGKMQFB-UHFFFAOYSA-N

Compound name

6-(chloromethyl)-3,4-dihydro-2H-thiochromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.027 Da
Monoisotopic Mass: 3.2
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]+	199.03428	137.2
[M+Na]+	221.01622	151.9
[M+NH4]+	216.06082	149.2
[M+K]+	236.99016	140.8
[M-H]-	197.01972	141.8
[M+Na-2H]-	219.00167	144.8
[M]+	198.02645	141.6
[M]-	198.02755	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe