CID 11348

3,4-dinitrophenol

Structural Information

Molecular Formula
C6H4N2O5
SMILES
C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H
InChIKey
AKLOLDQYWQAREW-UHFFFAOYSA-N
Compound name
3,4-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

389
Patents

184.01202 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01930 133.1
[M+Na]+ 207.00124 140.3
[M-H]- 183.00474 136.1
[M+NH4]+ 202.04584 150.1
[M+K]+ 222.97518 131.0
[M+H-H2O]+ 167.00928 136.6
[M+HCOO]- 229.01022 158.7
[M+CH3COO]- 243.02587 167.8
[M+Na-2H]- 204.98669 142.7
[M]+ 184.01147 129.7
[M]- 184.01257 129.7
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