CID 4369325

Idd594

Structural Information

Molecular Formula

C₁₆H₁₂BrF₂NO₃S

SMILES

C1=CC(=C(C=C1F)OCC(=O)O)C(=S)NCC2=C(C=C(C=C2)Br)F

InChI

InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)

InChIKey

JCZUIWYXULSXSW-UHFFFAOYSA-N

Compound name

2-[2-[(4-bromo-2-fluorophenyl)methylcarbamothioyl]-5-fluorophenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 12
Patents: 414.96893 Da
Monoisotopic Mass: 3.8
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]+	415.97621	176.7
[M+Na]+	437.95815	187.0
[M-H]-	413.96165	182.0
[M+NH4]+	433.00275	190.5
[M+K]+	453.93209	172.8
[M+H-H2O]+	397.96619	173.1
[M+HCOO]-	459.96713	189.2
[M+CH3COO]-	473.98278	217.8
[M+Na-2H]-	435.94360	176.6
[M]+	414.96838	195.4
[M]-	414.96948	195.4

Literature stripe

literature stripe

Patent stripe

patents stripe