CID 96257

1,3-propanediol, dinitrate

Structural Information

Molecular Formula
C3H6N2O6
SMILES
C(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI
InChI=1S/C3H6N2O6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2
InChIKey
KOSAMXZBGUIISK-UHFFFAOYSA-N
Compound name
3-nitrooxypropyl nitrate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

145
Patents

166.02258 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02986 131.5
[M+Na]+ 189.01180 137.8
[M-H]- 165.01530 132.1
[M+NH4]+ 184.05640 161.4
[M+K]+ 204.98574 131.3
[M+H-H2O]+ 149.01984 135.4
[M+HCOO]- 211.02078 176.8
[M+CH3COO]- 225.03643 166.4
[M+Na-2H]- 186.99725 141.7
[M]+ 166.02203 131.8
[M]- 166.02313 131.8
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