CID 80015

Bis(2,2-dinitropropyl)formal

Structural Information

Molecular Formula
C7H12N4O10
SMILES
CC(COCOCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H12N4O10/c1-6(8(12)13,9(14)15)3-20-5-21-4-7(2,10(16)17)11(18)19/h3-5H2,1-2H3
InChIKey
ZQXWPHXDXHONFS-UHFFFAOYSA-N
Compound name
1-(2,2-dinitropropoxymethoxy)-2,2-dinitropropane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

545
Patents

312.05533 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.062606 196.9
[M+Na]+ 335.044548 199.7
[M-H]- 311.048054 204.3
[M+NH4]+ 330.089153 206.6
[M+K]+ 351.018488 191.6
[M+H-H2O]+ 295.052590 190.0
[M+HCOO]- 357.053531 209.5
[M+CH3COO]- 371.069181 186.9
[M+Na-2H]- 333.029996 196.1
[M]+ 312.05478142 187.1
[M]- 312.05587858 187.1
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