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 151.0
[M+Na]+ 253.99793 164.2
[M-H]- 230.00143 157.5
[M+NH4]+ 249.04253 168.6
[M+K]+ 269.97187 157.8
[M+H-H2O]+ 214.00597 139.0
[M+HCOO]- 276.00691 167.4
[M+CH3COO]- 290.02256 198.0
[M+Na-2H]- 251.98338 154.4
[M]+ 231.00816 148.5
[M]- 231.00926 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.