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 171.9
[M+Na]+ 324.03979 183.0
[M-H]- 300.04329 177.9
[M+NH4]+ 319.08439 186.5
[M+K]+ 340.01373 177.0
[M+H-H2O]+ 284.04783 158.9
[M+HCOO]- 346.04877 186.7
[M+CH3COO]- 360.06442 210.2
[M+Na-2H]- 322.02524 172.5
[M]+ 301.05002 171.7
[M]- 301.05112 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