CID 827100

Chembl198594

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃S

SMILES

C1=CC=C(C(=C1)NC(=S)NC(=O)/C=C/C2=CC=CO2)O

InChI

InChI=1S/C14H12N2O3S/c17-12-6-2-1-5-11(12)15-14(20)16-13(18)8-7-10-4-3-9-19-10/h1-9,17H,(H2,15,16,18,20)/b8-7+

InChIKey

MWWUYGQSKNGHMI-BQYQJAHWSA-N

Compound name

(E)-3-(furan-2-yl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 3
Patents: 288.05685 Da
Monoisotopic Mass: 2.7
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]+	289.06413	166.9
[M+Na]+	311.04607	172.9
[M-H]-	287.04957	173.2
[M+NH4]+	306.09067	182.0
[M+K]+	327.02001	169.0
[M+H-H2O]+	271.05411	159.9
[M+HCOO]-	333.05505	185.8
[M+CH3COO]-	347.07070	197.2
[M+Na-2H]-	309.03152	168.1
[M]+	288.05630	167.3
[M]-	288.05740	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe