CID 19699468

2-isothiocyanato-1,2,3,4-tetrahydronaphthalene

Structural Information

Molecular Formula

C₁₁H₁₁NS

SMILES

C1CC2=CC=CC=C2CC1N=C=S

InChI

InChI=1S/C11H11NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-4,11H,5-7H2

InChIKey

CPDCVJRPTNSVTC-UHFFFAOYSA-N

Compound name

2-isothiocyanato-1,2,3,4-tetrahydronaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 189.06122 Da
Monoisotopic Mass: 4.0
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]+	190.06850	138.7
[M+Na]+	212.05044	151.6
[M+NH4]+	207.09504	149.5
[M+K]+	228.02438	141.0
[M-H]-	188.05394	143.4
[M+Na-2H]-	210.03589	146.0
[M]+	189.06067	142.4
[M]-	189.06177	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe