CID 3001094

149485-98-3

Structural Information

Molecular Formula

C₁₂H₁₁ClFN₃S₂

SMILES

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

InChI

InChI=1S/C12H11ClFN3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)

InChIKey

DLYWQFUMFDBURV-UHFFFAOYSA-N

Compound name

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 17
Patents: 315.00668 Da
Monoisotopic Mass: 3.6
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]+	316.01396	163.5
[M+Na]+	337.99590	172.6
[M-H]-	313.99940	167.9
[M+NH4]+	333.04050	180.0
[M+K]+	353.96984	164.7
[M+H-H2O]+	298.00394	156.4
[M+HCOO]-	360.00488	172.9
[M+CH3COO]-	374.02053	174.4
[M+Na-2H]-	335.98135	163.0
[M]+	315.00613	165.4
[M]-	315.00723	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe