CID 3100915

2-(2,4-dinitroanilino)phenol

Structural Information

Molecular Formula
C12H9N3O5
SMILES
C1=CC=C(C(=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H9N3O5/c16-12-4-2-1-3-10(12)13-9-6-5-8(14(17)18)7-11(9)15(19)20/h1-7,13,16H
InChIKey
IKBVHBLOMZBKQR-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

275.05423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06151 160.4
[M+Na]+ 298.04345 174.1
[M+NH4]+ 293.08805 167.2
[M+K]+ 314.01739 173.4
[M-H]- 274.04695 166.6
[M+Na-2H]- 296.02890 167.5
[M]+ 275.05368 163.7
[M]- 275.05478 163.7
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