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

6
Patents

301.05057 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05785 165.7
[M+Na]+ 324.03979 178.2
[M+NH4]+ 319.08439 169.5
[M+K]+ 340.01373 170.2
[M-H]- 300.04329 161.9
[M+Na-2H]- 322.02524 169.0
[M]+ 301.05002 165.8
[M]- 301.05112 165.8
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