CID 3000889

Uc39

Structural Information

Molecular Formula

C₁₆H₁₇NO₃S

SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)OC)OCC=C

InChI

InChI=1S/C16H17NO3S/c1-4-8-20-15-10-12(5-6-14(15)18-3)17-16(21)13-7-9-19-11(13)2/h4-7,9-10H,1,8H2,2-3H3,(H,17,21)

InChIKey

MEAQEWKWEUTTNV-UHFFFAOYSA-N

Compound name

N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 303.09293 Da
Monoisotopic Mass: 3.4
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]+	304.10021	171.1
[M+Na]+	326.08215	179.2
[M-H]-	302.08565	179.2
[M+NH4]+	321.12675	187.3
[M+K]+	342.05609	175.9
[M+H-H2O]+	286.09019	164.3
[M+HCOO]-	348.09113	190.7
[M+CH3COO]-	362.10678	204.7
[M+Na-2H]-	324.06760	170.9
[M]+	303.09238	177.2
[M]-	303.09348	177.2

Literature stripe

literature stripe

Patent stripe

patents stripe