CID 115755

64047-74-1

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]+ 289.08190 165.4
[M+Na]+ 311.06384 179.6
[M+NH4]+ 306.10844 172.2
[M+K]+ 327.03778 178.8
[M-H]- 287.06734 171.1
[M+Na-2H]- 309.04929 172.0
[M]+ 288.07407 168.8
[M]- 288.07517 168.8
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.