CID 208512

2-chloro-2-nitro-1,3-propanediol

Structural Information

Molecular Formula

C₃H₆ClNO₄

SMILES

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

InChI

InChI=1S/C3H6ClNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

InChIKey

JVAGPLAZIMCLFQ-UHFFFAOYSA-N

Compound name

2-chloro-2-nitropropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 42
Patents: 154.99854 Da
Monoisotopic Mass: -0.8
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]+	156.00582	125.4
[M+Na]+	177.98776	133.0
[M-H]-	153.99126	123.4
[M+NH4]+	173.03236	145.1
[M+K]+	193.96170	127.2
[M+H-H2O]+	137.99580	127.8
[M+HCOO]-	199.99674	143.0
[M+CH3COO]-	214.01239	161.7
[M+Na-2H]-	175.97321	134.5
[M]+	154.99799	124.8
[M]-	154.99909	124.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe