CID 5760102

Ethyl 2-benzoyl-3-[5-(3-nitrophenyl)-2-furyl]acrylate

Structural Information

Molecular Formula
C22H17NO6
SMILES
CCOC(=O)/C(=C\C1=CC=C(O1)C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H17NO6/c1-2-28-22(25)19(21(24)15-7-4-3-5-8-15)14-18-11-12-20(29-18)16-9-6-10-17(13-16)23(26)27/h3-14H,2H2,1H3/b19-14-
InChIKey
STHDWXNFQXMXMZ-RGEXLXHISA-N
Compound name
ethyl (Z)-2-benzoyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.1056 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11288 194.2
[M+Na]+ 414.09482 197.6
[M-H]- 390.09832 204.3
[M+NH4]+ 409.13942 203.6
[M+K]+ 430.06876 191.3
[M+H-H2O]+ 374.10286 189.6
[M+HCOO]- 436.10380 216.0
[M+CH3COO]- 450.11945 212.3
[M+Na-2H]- 412.08027 195.2
[M]+ 391.10505 195.4
[M]- 391.10615 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.