CID 69593

671-89-6

Structural Information

Molecular Formula

C₆H₄Cl₃NO₄S₂

SMILES

C1=C(C(=CC(=C1Cl)S(=O)(=O)Cl)S(=O)(=O)Cl)N

InChI

InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2

InChIKey

YIZXGHNDQUYDDF-UHFFFAOYSA-N

Compound name

4-amino-6-chlorobenzene-1,3-disulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 54
Patents: 322.86475 Da
Monoisotopic Mass: 2.5
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]+	323.87203	157.9
[M+Na]+	345.85397	168.5
[M-H]-	321.85747	161.3
[M+NH4]+	340.89857	173.7
[M+K]+	361.82791	161.9
[M+H-H2O]+	305.86201	156.2
[M+HCOO]-	367.86295	156.6
[M+CH3COO]-	381.87860	197.9
[M+Na-2H]-	343.83942	159.8
[M]+	322.86420	162.7
[M]-	322.86530	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe