CID 6433053

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

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]+ 232.015986 151.0
[M+Na]+ 253.997928 164.2
[M-H]- 230.001434 157.5
[M+NH4]+ 249.042533 168.6
[M+K]+ 269.971868 157.8
[M+H-H2O]+ 214.005970 139.0
[M+HCOO]- 276.006911 167.4
[M+CH3COO]- 290.022561 198.0
[M+Na-2H]- 251.983376 154.4
[M]+ 231.00816142 148.5
[M]- 231.00925858 148.5
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.