CID 3001092

149488-32-4

Structural Information

Molecular Formula

C₁₄H₁₆FN₃OS₂

SMILES

CCOC1=C(C(=CC=C1)F)CCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C14H16FN3OS2/c1-2-19-12-5-3-4-11(15)10(12)6-7-16-13(20)18-14-17-8-9-21-14/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,18,20)

InChIKey

HULWVKFKDFHZQG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 325.07187 Da
Monoisotopic Mass: 3.3
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]+	326.07915	168.9
[M+Na]+	348.06109	176.3
[M-H]-	324.06459	172.8
[M+NH4]+	343.10569	183.9
[M+K]+	364.03503	169.8
[M+H-H2O]+	308.06913	160.3
[M+HCOO]-	370.07007	182.3
[M+CH3COO]-	384.08572	208.0
[M+Na-2H]-	346.04654	168.2
[M]+	325.07132	170.9
[M]-	325.07242	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe