CID 1899801

299934-47-7

Structural Information

Molecular Formula

C₈H₅BrN₂OS

SMILES

C1=C(OC(=C1)Br)/C=C(\C#N)/C(=S)N

InChI

InChI=1S/C8H5BrN2OS/c9-7-2-1-6(12-7)3-5(4-10)8(11)13/h1-3H,(H2,11,13)/b5-3+

InChIKey

IDIFKESFDKLWHK-HWKANZROSA-N

Compound name

(E)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.9306 Da
Monoisotopic Mass: 1.9
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]+	256.937876	148.0
[M+Na]+	278.919818	161.8
[M-H]-	254.923324	153.3
[M+NH4]+	273.964423	167.0
[M+K]+	294.893758	150.4
[M+H-H2O]+	238.927860	140.6
[M+HCOO]-	300.928801	163.1
[M+CH3COO]-	314.944451	201.0
[M+Na-2H]-	276.905266	149.8
[M]+	255.93005142	160.0
[M]-	255.93114858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.