CID 5760302

40217-31-0

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)C2=CC=CO2
InChI
InChI=1S/C13H9NO4/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+
InChIKey
NSUYUXFCVIEMIN-VOTSOKGWSA-N
Compound name
(E)-1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

243.05316 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.060436 153.5
[M+Na]+ 266.042378 160.1
[M-H]- 242.045884 161.1
[M+NH4]+ 261.086983 170.0
[M+K]+ 282.016318 154.2
[M+H-H2O]+ 226.050420 151.3
[M+HCOO]- 288.051361 178.9
[M+CH3COO]- 302.067011 183.9
[M+Na-2H]- 264.027826 159.7
[M]+ 243.05261142 153.4
[M]- 243.05370858 153.4
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

patents stripe