CID 625459

40950-03-6

Structural Information

Molecular Formula
C14H11N3O5
SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O5/c1-9(18)10-2-4-11(5-3-10)15-13-7-6-12(16(19)20)8-14(13)17(21)22/h2-8,15H,1H3
InChIKey
UWAKENCORRGANN-UHFFFAOYSA-N
Compound name
1-[4-(2,4-dinitroanilino)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0699 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.077176 165.3
[M+Na]+ 324.059118 169.7
[M-H]- 300.062624 171.9
[M+NH4]+ 319.103723 177.2
[M+K]+ 340.033058 159.0
[M+H-H2O]+ 284.067160 165.8
[M+HCOO]- 346.068101 190.8
[M+CH3COO]- 360.083751 195.6
[M+Na-2H]- 322.044566 172.6
[M]+ 301.06935142 161.9
[M]- 301.07044858 161.9
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.