CID 17468

Clonitrate

Structural Information

Molecular Formula

C₃H₅ClN₂O₆

SMILES

C(C(CCl)O[N+](=O)[O-])O[N+](=O)[O-]

InChI

InChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2

InChIKey

SUAJWTBTMNHVBZ-UHFFFAOYSA-N

Compound name

(1-chloro-3-nitrooxypropan-2-yl) nitrate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2825
Patents: 199.98361 Da
Monoisotopic Mass: 1.9
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]+	200.990886	137.6
[M+Na]+	222.972828	143.7
[M-H]-	198.976334	137.7
[M+NH4]+	218.017433	166.0
[M+K]+	238.946768	136.0
[M+H-H2O]+	182.980870	142.8
[M+HCOO]-	244.981811	177.2
[M+CH3COO]-	258.997461	170.8
[M+Na-2H]-	220.958276	145.9
[M]+	199.98306142	138.9
[M]-	199.98415858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe