CID 298931

3,3'-dinitrochalcone

Structural Information

Molecular Formula
C15H10N2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O5/c18-15(12-4-2-6-14(10-12)17(21)22)8-7-11-3-1-5-13(9-11)16(19)20/h1-10H
InChIKey
OGRKRAXPDZRSJL-UHFFFAOYSA-N
Compound name
1,3-bis(3-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

298.05896 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06624 168.1
[M+Na]+ 321.04818 172.6
[M-H]- 297.05168 174.4
[M+NH4]+ 316.09278 180.3
[M+K]+ 337.02212 161.1
[M+H-H2O]+ 281.05622 168.7
[M+HCOO]- 343.05716 192.6
[M+CH3COO]- 357.07281 191.2
[M+Na-2H]- 319.03363 174.7
[M]+ 298.05841 164.7
[M]- 298.05951 164.7
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