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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.93788 148.0
[M+Na]+ 278.91982 161.8
[M-H]- 254.92332 153.3
[M+NH4]+ 273.96442 167.0
[M+K]+ 294.89376 150.4
[M+H-H2O]+ 238.92786 140.6
[M+HCOO]- 300.92880 163.1
[M+CH3COO]- 314.94445 201.0
[M+Na-2H]- 276.90527 149.8
[M]+ 255.93005 160.0
[M]- 255.93115 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.