CID 324759

68095-64-7

Structural Information

Molecular Formula

C₆H₄Cl₃NO₅S

SMILES

C1=C(OC(=C1)[N+](=O)[O-])CS(=O)(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H4Cl3NO5S/c7-6(8,9)16(13,14)3-4-1-2-5(15-4)10(11)12/h1-2H,3H2

InChIKey

BRSQSHDRNJRRAV-UHFFFAOYSA-N

Compound name

2-nitro-5-(trichloromethylsulfonylmethyl)furan

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 306.88757 Da
Monoisotopic Mass: 2.4
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]+	307.89485	161.9
[M+Na]+	329.87679	170.1
[M-H]-	305.88029	165.5
[M+NH4]+	324.92139	177.8
[M+K]+	345.85073	163.3
[M+H-H2O]+	289.88483	164.4
[M+HCOO]-	351.88577	165.7
[M+CH3COO]-	365.90142	187.0
[M+Na-2H]-	327.86224	167.6
[M]+	306.88702	166.4
[M]-	306.88812	166.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.