CID 625459

4-acetyl-2',4'-dinitrodiphenylamine

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]+ 302.07718 165.3
[M+Na]+ 324.05912 169.7
[M-H]- 300.06262 171.9
[M+NH4]+ 319.10372 177.2
[M+K]+ 340.03306 159.0
[M+H-H2O]+ 284.06716 165.8
[M+HCOO]- 346.06810 190.8
[M+CH3COO]- 360.08375 195.6
[M+Na-2H]- 322.04457 172.6
[M]+ 301.06935 161.9
[M]- 301.07045 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.