CID 4201092

6335-93-9

Structural Information

Molecular Formula

C₁₇H₁₄N₂S

SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C17H14N2S/c20-17(18-15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H2,18,19,20)

InChIKey

IPJJRJZXOAMHLE-UHFFFAOYSA-N

Compound name

1-naphthalen-2-yl-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 278.08777 Da
Monoisotopic Mass: 4.3
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]+	279.095046	159.6
[M+Na]+	301.076988	166.2
[M-H]-	277.080494	166.8
[M+NH4]+	296.121593	176.3
[M+K]+	317.050928	159.7
[M+H-H2O]+	261.085030	151.9
[M+HCOO]-	323.085971	179.0
[M+CH3COO]-	337.101621	170.9
[M+Na-2H]-	299.062436	166.2
[M]+	278.08722142	158.4
[M]-	278.08831858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe