CID 6433051

Acetonitrile, (3-oxo-5-phenyl-2(3h)-furanylidene)-

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]+ 198.054956 143.3
[M+Na]+ 220.036898 154.9
[M-H]- 196.040404 149.7
[M+NH4]+ 215.081503 161.1
[M+K]+ 236.010838 150.3
[M+H-H2O]+ 180.044940 130.5
[M+HCOO]- 242.045881 163.9
[M+CH3COO]- 256.061531 193.6
[M+Na-2H]- 218.022346 147.9
[M]+ 197.04713142 138.6
[M]- 197.04822858 138.6
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.