CID 3858081

4-(2,4-dinitroanilino)phenol

Structural Information

Molecular Formula
C12H9N3O5
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKey
BCPQALWAROJVLE-UHFFFAOYSA-N
Compound name
4-(2,4-dinitroanilino)phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1195
Patents

275.05423 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06151 156.1
[M+Na]+ 298.04345 160.9
[M-H]- 274.04695 161.6
[M+NH4]+ 293.08805 168.5
[M+K]+ 314.01739 149.8
[M+H-H2O]+ 258.05149 156.9
[M+HCOO]- 320.05243 181.7
[M+CH3COO]- 334.06808 187.4
[M+Na-2H]- 296.02890 165.2
[M]+ 275.05368 151.7
[M]- 275.05478 151.7
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