CID 378996

Nsc662764

Structural Information

Molecular Formula
C20H16N2O8
SMILES
C1=CC(=CC=C1CC(=O)OCC#CCOC(=O)CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H16N2O8/c23-19(13-15-3-7-17(8-4-15)21(25)26)29-11-1-2-12-30-20(24)14-16-5-9-18(10-6-16)22(27)28/h3-10H,11-14H2
InChIKey
DAQWKMNEKILVHK-UHFFFAOYSA-N
Compound name
4-[2-(4-nitrophenyl)acetyl]oxybut-2-ynyl 2-(4-nitrophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.09067 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09795 209.1
[M+Na]+ 435.07989 213.2
[M-H]- 411.08339 211.8
[M+NH4]+ 430.12449 214.8
[M+K]+ 451.05383 201.5
[M+H-H2O]+ 395.08793 201.4
[M+HCOO]- 457.08887 225.0
[M+CH3COO]- 471.10452 214.0
[M+Na-2H]- 433.06534 210.1
[M]+ 412.09012 203.4
[M]- 412.09122 203.4
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.