CID 3038183

32081-48-4

Structural Information

Molecular Formula

C₁₂H₁₁N₃S

SMILES

C1=CC=C(C=C1)C(C2=NC=CC=N2)C(=S)N

InChI

InChI=1S/C12H11N3S/c13-11(16)10(9-5-2-1-3-6-9)12-14-7-4-8-15-12/h1-8,10H,(H2,13,16)

InChIKey

IOSKFSIWTHZRDX-UHFFFAOYSA-N

Compound name

2-phenyl-2-pyrimidin-2-ylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.06737 Da
Monoisotopic Mass: 1.3
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]+	230.07465	148.8
[M+Na]+	252.05659	155.8
[M-H]-	228.06009	152.3
[M+NH4]+	247.10119	163.6
[M+K]+	268.03053	150.7
[M+H-H2O]+	212.06463	140.4
[M+HCOO]-	274.06557	164.7
[M+CH3COO]-	288.08122	160.0
[M+Na-2H]-	250.04204	152.4
[M]+	229.06682	146.8
[M]-	229.06792	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe