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

25
Patents

163.08446 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.091736 133.8
[M+Na]+ 186.073678 139.9
[M-H]- 162.077184 131.6
[M+NH4]+ 181.118283 152.6
[M+K]+ 202.047618 135.2
[M+H-H2O]+ 146.081720 134.6
[M+HCOO]- 208.082661 155.0
[M+CH3COO]- 222.098311 166.9
[M+Na-2H]- 184.059126 142.0
[M]+ 163.08391142 132.6
[M]- 163.08500858 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