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 143.3
[M+Na]+ 220.03690 154.9
[M-H]- 196.04040 149.7
[M+NH4]+ 215.08150 161.1
[M+K]+ 236.01084 150.3
[M+H-H2O]+ 180.04494 130.5
[M+HCOO]- 242.04588 163.9
[M+CH3COO]- 256.06153 193.6
[M+Na-2H]- 218.02235 147.9
[M]+ 197.04713 138.6
[M]- 197.04823 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.