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

2
Annotation Hits: 0
References: 376
Patents: 149.0688 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	150.07608	127.3
[M+Na]+	172.05802	136.5
[M+NH4]+	167.10262	133.6
[M+K]+	188.03196	136.2
[M-H]-	148.06152	125.7
[M+Na-2H]-	170.04347	129.4
[M]+	149.06825	127.7
[M]-	149.06935	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe