CID 22242433

78198-10-4

Structural Information

Molecular Formula
C13H12N2O8
SMILES
CC(=C)C(=O)OCCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O8/c1-8(2)12(16)22-3-4-23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-7H,1,3-4H2,2H3
InChIKey
PUOIRWDPECROBN-UHFFFAOYSA-N
Compound name
2-(2-methylprop-2-enoyloxy)ethyl 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

324.05936 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06664 168.9
[M+Na]+ 347.04858 179.3
[M-H]- 323.05208 173.9
[M+NH4]+ 342.09318 180.1
[M+K]+ 363.02252 172.4
[M+H-H2O]+ 307.05662 172.1
[M+HCOO]- 369.05756 185.4
[M+CH3COO]- 383.07321 194.8
[M+Na-2H]- 345.03403 174.5
[M]+ 324.05881 163.9
[M]- 324.05991 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe