CID 2827246

3-(2,4-dinitroanilino)phenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.05423 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.