CID 143881

2-nitro-2-isopropyl-1,3-propanediol

Structural Information

Molecular Formula

C₆H₁₃NO₄

SMILES

CC(C)C(CO)(CO)[N+](=O)[O-]

InChI

InChI=1S/C6H13NO4/c1-5(2)6(3-8,4-9)7(10)11/h5,8-9H,3-4H2,1-2H3

InChIKey

UREFUUVULNQGAM-UHFFFAOYSA-N

Compound name

2-nitro-2-propan-2-ylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 163.08446 Da
Monoisotopic Mass: -0.2
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]+	164.091736	133.2
[M+Na]+	186.073678	139.1
[M-H]-	162.077184	131.1
[M+NH4]+	181.118283	151.9
[M+K]+	202.047618	134.9
[M+H-H2O]+	146.081720	134.1
[M+HCOO]-	208.082661	153.4
[M+CH3COO]-	222.098311	167.6
[M+Na-2H]-	184.059126	140.2
[M]+	163.08391142	131.4
[M]-	163.08500858	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe