CID 6433053

Brn 5014592

Structural Information

Molecular Formula
C12H6ClNO2
SMILES
C1=CC(=CC=C1C2=CC(=O)/C(=C\C#N)/O2)Cl
InChI
InChI=1S/C12H6ClNO2/c13-9-3-1-8(2-4-9)12-7-10(15)11(16-12)5-6-14/h1-5,7H/b11-5+
InChIKey
VXYQRSKCTQIOBA-VZUCSPMQSA-N
Compound name
(2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.00871 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01599 147.1
[M+Na]+ 253.99793 160.9
[M+NH4]+ 249.04253 152.2
[M+K]+ 269.97187 152.2
[M-H]- 230.00143 144.1
[M+Na-2H]- 251.98338 151.4
[M]+ 231.00816 147.7
[M]- 231.00926 147.7
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.