CID 138550

2-nitro-2-propyl-1,3-propanediol

Structural Information

Molecular Formula
C6H13NO4
SMILES
CCCC(CO)(CO)[N+](=O)[O-]
InChI
InChI=1S/C6H13NO4/c1-2-3-6(4-8,5-9)7(10)11/h8-9H,2-5H2,1H3
InChIKey
OMILNLGCVJMNIV-UHFFFAOYSA-N
Compound name
2-nitro-2-propylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

163.08446 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.09174 133.8
[M+Na]+ 186.07368 139.9
[M-H]- 162.07718 131.6
[M+NH4]+ 181.11828 152.6
[M+K]+ 202.04762 135.2
[M+H-H2O]+ 146.08172 134.6
[M+HCOO]- 208.08266 155.0
[M+CH3COO]- 222.09831 166.9
[M+Na-2H]- 184.05913 142.0
[M]+ 163.08391 132.6
[M]- 163.08501 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe