CID 6433051

Brn 4310547

Structural Information

Molecular Formula
C12H7NO2
SMILES
C1=CC=C(C=C1)C2=CC(=O)/C(=C\C#N)/O2
InChI
InChI=1S/C12H7NO2/c13-7-6-11-10(14)8-12(15-11)9-4-2-1-3-5-9/h1-6,8H/b11-6+
InChIKey
JHTDFPZAJFDFPJ-IZZDOVSWSA-N
Compound name
(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.04768 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05496 144.3
[M+Na]+ 220.03690 157.0
[M+NH4]+ 215.08150 149.1
[M+K]+ 236.01084 148.8
[M-H]- 196.04040 141.2
[M+Na-2H]- 218.02235 148.5
[M]+ 197.04713 144.3
[M]- 197.04823 144.3
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.