CID 3001163

149486-04-4

Structural Information

Molecular Formula

C₁₂H₁₂FN₃S₂

SMILES

C1=CC(=CC(=C1)F)CCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C12H12FN3S2/c13-10-3-1-2-9(8-10)4-5-14-11(17)16-12-15-6-7-18-12/h1-3,6-8H,4-5H2,(H2,14,15,16,17)

InChIKey

NDHSDDFIIZKISX-UHFFFAOYSA-N

Compound name

1-[2-(3-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 33
Patents: 281.04565 Da
Monoisotopic Mass: 2.9
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]+	282.05293	156.7
[M+Na]+	304.03487	164.6
[M-H]-	280.03837	160.8
[M+NH4]+	299.07947	173.4
[M+K]+	320.00881	158.1
[M+H-H2O]+	264.04291	148.5
[M+HCOO]-	326.04385	170.7
[M+CH3COO]-	340.05950	167.7
[M+Na-2H]-	302.02032	157.4
[M]+	281.04510	156.4
[M]-	281.04620	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe