CID 12211

1,2,3-propanetriol, 1-nitrate

Structural Information

Molecular Formula
C3H7NO5
SMILES
C(C(CO[N+](=O)[O-])O)O
InChI
InChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2
InChIKey
HXWLJBVVXXBZCM-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl nitrate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

25
References

2416
Patents

137.03242 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.03970 122.8
[M+Na]+ 160.02164 129.2
[M-H]- 136.02514 120.7
[M+NH4]+ 155.06624 142.2
[M+K]+ 175.99558 125.8
[M+H-H2O]+ 120.02968 123.1
[M+HCOO]- 182.03062 145.6
[M+CH3COO]- 196.04627 160.4
[M+Na-2H]- 158.00709 130.1
[M]+ 137.03187 121.6
[M]- 137.03297 121.6
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