CID 100522

1,1,1,3-tetranitropropane

Structural Information

Molecular Formula
C3H4N4O8
SMILES
C(C[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H4N4O8/c8-4(9)2-1-3(5(10)11,6(12)13)7(14)15/h1-2H2
InChIKey
BNRFBLVJDTYMDV-UHFFFAOYSA-N
Compound name
1,1,1,3-tetranitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.00291 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.01019 183.2
[M+Na]+ 246.99213 188.1
[M-H]- 222.99563 188.6
[M+NH4]+ 242.03673 191.1
[M+K]+ 262.96607 186.6
[M+H-H2O]+ 207.00017 156.9
[M+HCOO]- 269.00111 197.6
[M+CH3COO]- 283.01676 173.2
[M+Na-2H]- 244.97758 181.1
[M]+ 224.00236 173.8
[M]- 224.00346 173.8
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