CID 21917078

857995-47-2

Structural Information

Molecular Formula

C₁₁H₁₂OS

SMILES

CSC1=CC2=C(CCCC2=O)C=C1

InChI

InChI=1S/C11H12OS/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3

InChIKey

DHCMOYMKKRXKBH-UHFFFAOYSA-N

Compound name

7-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 192.06088 Da
Monoisotopic Mass: 2.5
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]+	193.06816	137.4
[M+Na]+	215.05010	145.7
[M-H]-	191.05360	142.0
[M+NH4]+	210.09470	158.9
[M+K]+	231.02404	142.2
[M+H-H2O]+	175.05814	132.0
[M+HCOO]-	237.05908	153.6
[M+CH3COO]-	251.07473	182.7
[M+Na-2H]-	213.03555	141.6
[M]+	192.06033	137.9
[M]-	192.06143	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe