CID 147711

122587-23-9

Structural Information

Molecular Formula

C₆H₃Cl₂NO₅

SMILES

COC(=O)C1=C(C(=C(O1)[N+](=O)[O-])Cl)Cl

InChI

InChI=1S/C6H3Cl2NO5/c1-13-6(10)4-2(7)3(8)5(14-4)9(11)12/h1H3

InChIKey

AUKVSIJCWIMUMD-UHFFFAOYSA-N

Compound name

methyl 3,4-dichloro-5-nitrofuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.93883 Da
Monoisotopic Mass: 2.6
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]+	239.94611	144.5
[M+Na]+	261.92805	154.7
[M-H]-	237.93155	148.9
[M+NH4]+	256.97265	163.2
[M+K]+	277.90199	149.0
[M+H-H2O]+	221.93609	146.2
[M+HCOO]-	283.93703	160.8
[M+CH3COO]-	297.95268	181.1
[M+Na-2H]-	259.91350	149.6
[M]+	238.93828	150.0
[M]-	238.93938	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe