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

511
Patents

312.05533 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06261 196.9
[M+Na]+ 335.04455 199.7
[M-H]- 311.04805 204.3
[M+NH4]+ 330.08915 206.6
[M+K]+ 351.01849 191.6
[M+H-H2O]+ 295.05259 190.0
[M+HCOO]- 357.05353 209.5
[M+CH3COO]- 371.06918 186.9
[M+Na-2H]- 333.03000 196.1
[M]+ 312.05478 187.1
[M]- 312.05588 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