CID 22933

Propylene glycol dinitrate

Structural Information

Molecular Formula
C3H6N2O6
SMILES
CC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3
InChIKey
PSXCGTLGGVDWFU-UHFFFAOYSA-N
Compound name
1-nitrooxypropan-2-yl nitrate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

15
References

305
Patents

166.02258 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02986 131.0
[M+Na]+ 189.01180 137.1
[M-H]- 165.01530 131.6
[M+NH4]+ 184.05640 160.8
[M+K]+ 204.98574 131.0
[M+H-H2O]+ 149.01984 134.9
[M+HCOO]- 211.02078 172.5
[M+CH3COO]- 225.03643 167.0
[M+Na-2H]- 186.99725 140.0
[M]+ 166.02203 130.5
[M]- 166.02313 130.5
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