CID 121591842

1803826-81-4

Structural Information

Molecular Formula

C₆H₂ClF₂NO₄S

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])F)F)S(=O)(=O)Cl

InChI

InChI=1S/C6H2ClF2NO4S/c7-15(13,14)3-1-4(8)6(9)5(2-3)10(11)12/h1-2H

InChIKey

ANKKCALWKAVFBE-UHFFFAOYSA-N

Compound name

3,4-difluoro-5-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 256.93613 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]+	257.943406	139.7
[M+Na]+	279.925348	150.4
[M-H]-	255.928854	142.0
[M+NH4]+	274.969953	157.3
[M+K]+	295.899288	142.1
[M+H-H2O]+	239.933390	138.6
[M+HCOO]-	301.934331	153.6
[M+CH3COO]-	315.949981	182.5
[M+Na-2H]-	277.910796	145.2
[M]+	256.93558142	140.7
[M]-	256.93667858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe