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

10
Patents

275.05423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.061506 156.1
[M+Na]+ 298.043448 160.9
[M-H]- 274.046954 161.6
[M+NH4]+ 293.088053 168.5
[M+K]+ 314.017388 149.8
[M+H-H2O]+ 258.051490 156.9
[M+HCOO]- 320.052431 181.7
[M+CH3COO]- 334.068081 187.4
[M+Na-2H]- 296.028896 165.2
[M]+ 275.05368142 151.7
[M]- 275.05477858 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