CID 136847

5254-86-4

Structural Information

Molecular Formula

C₁₁H₁₀S

SMILES

C1=CC=C2C(=C1)C=CC=C2CS

InChI

InChI=1S/C11H10S/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

InChIKey

XMFGKICZZHDQGH-UHFFFAOYSA-N

Compound name

naphthalen-1-ylmethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 880
Patents: 174.05032 Da
Monoisotopic Mass: 3.4
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]+	175.05760	132.0
[M+Na]+	197.03954	141.5
[M-H]-	173.04304	137.1
[M+NH4]+	192.08414	154.4
[M+K]+	213.01348	137.6
[M+H-H2O]+	157.04758	126.6
[M+HCOO]-	219.04852	150.8
[M+CH3COO]-	233.06417	146.3
[M+Na-2H]-	195.02499	138.8
[M]+	174.04977	134.2
[M]-	174.05087	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe