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

4
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 185.4
[M+Na]+ 397.06422 187.8
[M-H]- 373.06772 191.3
[M+NH4]+ 392.10882 194.0
[M+K]+ 413.03816 178.4
[M+H-H2O]+ 357.07226 184.8
[M+HCOO]- 419.07320 208.6
[M+CH3COO]- 433.08885 203.1
[M+Na-2H]- 395.04967 190.9
[M]+ 374.07445 185.6
[M]- 374.07555 185.6
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

patents stripe