CID 93733

1,3-propanediol, bis(4-nitrobenzoate)

Structural Information

Molecular Formula
C17H14N2O8
SMILES
C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O8/c20-16(12-2-6-14(7-3-12)18(22)23)26-10-1-11-27-17(21)13-4-8-15(9-5-13)19(24)25/h2-9H,1,10-11H2
InChIKey
DGEHMXCYTLBOBT-UHFFFAOYSA-N
Compound name
3-(4-nitrobenzoyl)oxypropyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

374.075 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08228 182.2
[M+Na]+ 397.06422 188.8
[M+NH4]+ 392.10882 191.2
[M+K]+ 413.03816 197.8
[M-H]- 373.06772 178.8
[M+Na-2H]- 395.04967 180.0
[M]+ 374.07445 184.5
[M]- 374.07555 184.5
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

patents stripe