CID 5377323

4-nitrochalcone

Structural Information

Molecular Formula
C15H11NO3
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+
InChIKey
WDZGGAFMGIOIQS-DHZHZOJOSA-N
Compound name
(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

17
References

60
Patents

253.0739 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.081176 156.5
[M+Na]+ 276.063118 162.3
[M-H]- 252.066624 163.0
[M+NH4]+ 271.107723 172.0
[M+K]+ 292.037058 154.4
[M+H-H2O]+ 236.071160 153.3
[M+HCOO]- 298.072101 181.2
[M+CH3COO]- 312.087751 187.9
[M+Na-2H]- 274.048566 162.8
[M]+ 253.07335142 154.4
[M]- 253.07444858 154.4
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