CID 11696

2-ethyl-2-nitro-1,3-propanediol

Structural Information

Molecular Formula
C5H11NO4
SMILES
CCC(CO)(CO)[N+](=O)[O-]
InChI
InChI=1S/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3
InChIKey
YADISKICBOYXFS-UHFFFAOYSA-N
Compound name
2-ethyl-2-nitropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

422
Patents

149.0688 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.07608 129.0
[M+Na]+ 172.05802 135.5
[M-H]- 148.06152 127.0
[M+NH4]+ 167.10262 148.3
[M+K]+ 188.03196 131.1
[M+H-H2O]+ 132.06606 130.0
[M+HCOO]- 194.06700 150.5
[M+CH3COO]- 208.08265 163.8
[M+Na-2H]- 170.04347 137.7
[M]+ 149.06825 127.5
[M]- 149.06935 127.5
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