CID 45050977

853347-80-5

Structural Information

Molecular Formula
C17H14ClNO4
SMILES
CCOC(=O)/C(=C/C1=CC=C(O1)C2=C(C=CC(=C2)Cl)OC)/C#N
InChI
InChI=1S/C17H14ClNO4/c1-3-22-17(20)11(10-19)8-13-5-7-16(23-13)14-9-12(18)4-6-15(14)21-2/h4-9H,3H2,1-2H3/b11-8+
InChIKey
QYWNAVMRPCIOPQ-DHZHZOJOSA-N
Compound name
ethyl (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.06113 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.068406 177.2
[M+Na]+ 354.050348 188.4
[M-H]- 330.053854 183.4
[M+NH4]+ 349.094953 190.9
[M+K]+ 370.024288 183.1
[M+H-H2O]+ 314.058390 164.2
[M+HCOO]- 376.059331 191.9
[M+CH3COO]- 390.074981 215.8
[M+Na-2H]- 352.035796 176.9
[M]+ 331.06058142 178.9
[M]- 331.06167858 178.9
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.