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 163.4
[M+Na]+ 311.06384 168.1
[M-H]- 287.06734 168.8
[M+NH4]+ 306.10844 175.7
[M+K]+ 327.03778 157.2
[M+H-H2O]+ 271.07188 164.6
[M+HCOO]- 333.07282 186.5
[M+CH3COO]- 347.08847 189.3
[M+Na-2H]- 309.04929 169.7
[M]+ 288.07407 159.8
[M]- 288.07517 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.