CID 682477

85460-06-6

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
CCOC(=O)/C(=C/C1=CC=C(O1)C2=CC=CC=C2Cl)/C#N
InChI
InChI=1S/C16H12ClNO3/c1-2-20-16(19)11(10-18)9-12-7-8-15(21-12)13-5-3-4-6-14(13)17/h3-9H,2H2,1H3/b11-9+
InChIKey
ZKISAJHXCFKKHS-PKNBQFBNSA-N
Compound name
ethyl (E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

301.05057 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.057846 171.9
[M+Na]+ 324.039788 183.0
[M-H]- 300.043294 177.9
[M+NH4]+ 319.084393 186.5
[M+K]+ 340.013728 177.0
[M+H-H2O]+ 284.047830 158.9
[M+HCOO]- 346.048771 186.7
[M+CH3COO]- 360.064421 210.2
[M+Na-2H]- 322.025236 172.5
[M]+ 301.05002142 171.7
[M]- 301.05111858 171.7
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

patents stripe