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]+ 276.06151 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.