CID 2760352

730971-69-4

Structural Information

Molecular Formula

C₁₃H₁₁NOS

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=S)N

InChI

InChI=1S/C13H11NOS/c14-13(16)10-5-4-8-12(9-10)15-11-6-2-1-3-7-11/h1-9H,(H2,14,16)

InChIKey

QJBRRYKDCBBKTC-UHFFFAOYSA-N

Compound name

3-phenoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 229.05614 Da
Monoisotopic Mass: 3.9
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]+	230.06342	148.8
[M+Na]+	252.04536	156.3
[M-H]-	228.04886	155.2
[M+NH4]+	247.08996	166.5
[M+K]+	268.01930	151.5
[M+H-H2O]+	212.05340	141.7
[M+HCOO]-	274.05434	168.1
[M+CH3COO]-	288.06999	190.1
[M+Na-2H]-	250.03081	152.0
[M]+	229.05559	148.5
[M]-	229.05669	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe