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]+ 332.06841 177.2
[M+Na]+ 354.05035 188.4
[M-H]- 330.05385 183.4
[M+NH4]+ 349.09495 190.9
[M+K]+ 370.02429 183.1
[M+H-H2O]+ 314.05839 164.2
[M+HCOO]- 376.05933 191.9
[M+CH3COO]- 390.07498 215.8
[M+Na-2H]- 352.03580 176.9
[M]+ 331.06058 178.9
[M]- 331.06168 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.