CID 787019

301350-09-4

Structural Information

Molecular Formula
C16H12N2O5
SMILES
CCOC(=O)/C(=C/C1=CC=C(O1)C2=CC(=CC=C2)[N+](=O)[O-])/C#N
InChI
InChI=1S/C16H12N2O5/c1-2-22-16(19)12(10-17)9-14-6-7-15(23-14)11-4-3-5-13(8-11)18(20)21/h3-9H,2H2,1H3/b12-9+
InChIKey
HPPCHEBOSLGNRL-FMIVXFBMSA-N
Compound name
ethyl (E)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07462 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08190 180.0
[M+Na]+ 335.06384 187.9
[M-H]- 311.06734 185.6
[M+NH4]+ 330.10844 191.9
[M+K]+ 351.03778 180.8
[M+H-H2O]+ 295.07188 169.6
[M+HCOO]- 357.07282 199.3
[M+CH3COO]- 371.08847 208.0
[M+Na-2H]- 333.04929 181.8
[M]+ 312.07407 176.1
[M]- 312.07517 176.1
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.