CID 510318

Schembl7548716

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₆

SMILES

COCCOC1=C(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1)Cl

InChI

InChI=1S/C12H10ClNO6/c1-18-4-5-19-12-10(13)8-3-2-7(14(16)17)6-9(8)11(15)20-12/h2-3,6H,4-5H2,1H3

InChIKey

DIZWRSCHLRZXOA-UHFFFAOYSA-N

Compound name

4-chloro-3-(2-methoxyethoxy)-7-nitroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 299.01965 Da
Monoisotopic Mass: 2.1
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]+	300.02693	159.9
[M+Na]+	322.00887	169.7
[M-H]-	298.01237	165.7
[M+NH4]+	317.05347	175.2
[M+K]+	337.98281	163.9
[M+H-H2O]+	282.01691	158.6
[M+HCOO]-	344.01785	179.7
[M+CH3COO]-	358.03350	195.4
[M+Na-2H]-	319.99432	168.7
[M]+	299.01910	167.8
[M]-	299.02020	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe