CID 6446611

Brn 1588904

Structural Information

Molecular Formula
C13H7Cl2NO4
SMILES
C1=CC(=C(C=C1C(=O)/C=C/C2=CC=C(O2)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C13H7Cl2NO4/c14-10-4-1-8(7-11(10)15)12(17)5-2-9-3-6-13(20-9)16(18)19/h1-7H/b5-2+
InChIKey
GABLHASQAPIAQP-GORDUTHDSA-N
Compound name
(E)-1-(3,4-dichlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.97522 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.98250 169.9
[M+Na]+ 333.96444 178.5
[M-H]- 309.96794 176.6
[M+NH4]+ 329.00904 185.2
[M+K]+ 349.93838 169.9
[M+H-H2O]+ 293.97248 169.3
[M+HCOO]- 355.97342 185.1
[M+CH3COO]- 369.98907 194.5
[M+Na-2H]- 331.94989 172.8
[M]+ 310.97467 173.8
[M]- 310.97577 173.8
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.