CID 6448503

Acetonitrile, (4-bromo-3-oxo-5-phenyl-2(3h)-furanylidene)-

Structural Information

Molecular Formula
C12H6BrNO2
SMILES
C1=CC=C(C=C1)C2=C(C(=O)/C(=C\C#N)/O2)Br
InChI
InChI=1S/C12H6BrNO2/c13-10-11(15)9(6-7-14)16-12(10)8-4-2-1-3-5-8/h1-6H/b9-6+
InChIKey
MEZKPDPELGTQJO-RMKNXTFCSA-N
Compound name
(2E)-2-(4-bromo-3-oxo-5-phenylfuran-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.9582 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.96548 152.4
[M+Na]+ 297.94742 167.5
[M-H]- 273.95092 160.0
[M+NH4]+ 292.99202 170.8
[M+K]+ 313.92136 155.1
[M+H-H2O]+ 257.95546 145.4
[M+HCOO]- 319.95640 172.8
[M+CH3COO]- 333.97205 203.2
[M+Na-2H]- 295.93287 157.2
[M]+ 274.95765 165.0
[M]- 274.95875 165.0
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.