CID 90486700

1-methyl-4-((4-nitrobenzoyl)oxy)-2-pentynyl 4-nitrobenzoate

Structural Information

Molecular Formula
C20H16N2O8
SMILES
CC(C#CC(C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H16N2O8/c1-13(29-19(23)15-5-9-17(10-6-15)21(25)26)3-4-14(2)30-20(24)16-7-11-18(12-8-16)22(27)28/h5-14H,1-2H3
InChIKey
FHBYTNCFNYFUMS-UHFFFAOYSA-N
Compound name
5-(4-nitrobenzoyl)oxyhex-3-yn-2-yl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.09067 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09795 208.3
[M+Na]+ 435.07989 211.9
[M-H]- 411.08339 211.0
[M+NH4]+ 430.12449 213.9
[M+K]+ 451.05383 201.3
[M+H-H2O]+ 395.08793 201.1
[M+HCOO]- 457.08887 222.6
[M+CH3COO]- 471.10452 215.0
[M+Na-2H]- 433.06534 207.5
[M]+ 412.09012 201.6
[M]- 412.09122 201.6
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.