CID 95077

1,1,1-trinitropropane

Structural Information

Molecular Formula
C3H5N3O6
SMILES
CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H5N3O6/c1-2-3(4(7)8,5(9)10)6(11)12/h2H2,1H3
InChIKey
WFNMEOVAYOYUJO-UHFFFAOYSA-N
Compound name
1,1,1-trinitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

179.01784 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02512 167.9
[M+Na]+ 202.00706 175.1
[M-H]- 178.01056 171.1
[M+NH4]+ 197.05166 174.4
[M+K]+ 217.98100 170.8
[M+H-H2O]+ 162.01510 146.8
[M+HCOO]- 224.01604 185.9
[M+CH3COO]- 238.03169 167.0
[M+Na-2H]- 199.99251 165.8
[M]+ 179.01729 162.5
[M]- 179.01839 162.5
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