CID 2266887

2740-98-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂S

SMILES

CNC(=S)NC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C12H12N2S/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14,15)

InChIKey

VNYCNEZSUHRXMT-UHFFFAOYSA-N

Compound name

1-methyl-3-naphthalen-1-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.07211 Da
Monoisotopic Mass: 2.1
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]+	217.07939	143.8
[M+Na]+	239.06133	151.0
[M-H]-	215.06483	148.3
[M+NH4]+	234.10593	163.5
[M+K]+	255.03527	146.4
[M+H-H2O]+	199.06937	137.5
[M+HCOO]-	261.07031	163.2
[M+CH3COO]-	275.08596	191.1
[M+Na-2H]-	237.04678	150.0
[M]+	216.07156	143.4
[M]-	216.07266	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe