CID 2780924

175204-42-9

Structural Information

Molecular Formula

C₁₁H₈ClFN₂OS

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=S)N

InChI

InChI=1S/C11H8ClFN2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)

InChIKey

BLDCXVWPXBITNH-UHFFFAOYSA-N

Compound name

3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 11
Patents: 270.003 Da
Monoisotopic Mass: 2.6
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]+	271.01028	157.3
[M+Na]+	292.99222	170.2
[M+NH4]+	288.03682	165.2
[M+K]+	308.96616	163.7
[M-H]-	268.99572	160.9
[M+Na-2H]-	290.97767	162.6
[M]+	270.00245	160.8
[M]-	270.00355	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe