CID 115755

2,4-dinitro-6-(1-phenylethyl)phenol

Structural Information

Molecular Formula
C14H12N2O5
SMILES
CC(C1=CC=CC=C1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C14H12N2O5/c1-9(10-5-3-2-4-6-10)12-7-11(15(18)19)8-13(14(12)17)16(20)21/h2-9,17H,1H3
InChIKey
DGTJUIOBQZQQSD-UHFFFAOYSA-N
Compound name
2,4-dinitro-6-(1-phenylethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.07462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.081896 163.4
[M+Na]+ 311.063838 168.1
[M-H]- 287.067344 168.8
[M+NH4]+ 306.108443 175.7
[M+K]+ 327.037778 157.2
[M+H-H2O]+ 271.071880 164.6
[M+HCOO]- 333.072821 186.5
[M+CH3COO]- 347.088471 189.3
[M+Na-2H]- 309.049286 169.7
[M]+ 288.07407142 159.8
[M]- 288.07516858 159.8
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.