CID 219958

5329-21-5

Structural Information

Molecular Formula
C15H14N2O6
SMILES
CC(C)(C1=CC(=C(C=C1)O)[N+](=O)[O-])C2=CC(=C(C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3
InChIKey
LISYARSNTHASDG-UHFFFAOYSA-N
Compound name
4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

314
Patents

318.08517 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.092446 168.9
[M+Na]+ 341.074388 174.0
[M-H]- 317.077894 173.6
[M+NH4]+ 336.118993 179.8
[M+K]+ 357.048328 162.8
[M+H-H2O]+ 301.082430 170.7
[M+HCOO]- 363.083371 189.9
[M+CH3COO]- 377.099021 192.3
[M+Na-2H]- 339.059836 177.2
[M]+ 318.08462142 165.7
[M]- 318.08571858 165.7
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