CID 23884

7401-30-1

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄

SMILES

CC1(COC(OC1)C2=CC=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C11H12ClNO4/c1-11(13(14)15)6-16-10(17-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3

InChIKey

MMHGEVPLISXPCY-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.04547 Da
Monoisotopic Mass: 2.0
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]+	258.05275	154.3
[M+Na]+	280.03469	160.8
[M-H]-	256.03819	161.9
[M+NH4]+	275.07929	170.2
[M+K]+	296.00863	156.4
[M+H-H2O]+	240.04273	153.4
[M+HCOO]-	302.04367	170.4
[M+CH3COO]-	316.05932	185.6
[M+Na-2H]-	278.02014	162.9
[M]+	257.04492	154.4
[M]-	257.04602	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe