CID 4307915

4-nitro-2',4',5'-triacetoxybiphenyl

Structural Information

Molecular Formula
C18H15NO8
SMILES
CC(=O)OC1=CC(=C(C=C1C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H15NO8/c1-10(20)25-16-9-18(27-12(3)22)17(26-11(2)21)8-15(16)13-4-6-14(7-5-13)19(23)24/h4-9H,1-3H3
InChIKey
NGDGRFZKXSEXPK-UHFFFAOYSA-N
Compound name
[4,5-diacetyloxy-2-(4-nitrophenyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.07977 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08705 181.0
[M+Na]+ 396.06899 186.7
[M-H]- 372.07249 188.1
[M+NH4]+ 391.11359 191.7
[M+K]+ 412.04293 182.3
[M+H-H2O]+ 356.07703 176.9
[M+HCOO]- 418.07797 203.5
[M+CH3COO]- 432.09362 210.3
[M+Na-2H]- 394.05444 182.8
[M]+ 373.07922 185.8
[M]- 373.08032 185.8
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.