CID 120952

1027-12-9

Structural Information

Molecular Formula

C₈H₁₂ClN₃O₄S₂

SMILES

CNS(=O)(=O)C1=CC(=C(C=C1N)Cl)S(=O)(=O)NC

InChI

InChI=1S/C8H12ClN3O4S2/c1-11-17(13,14)7-4-8(18(15,16)12-2)6(10)3-5(7)9/h3-4,11-12H,10H2,1-2H3

InChIKey

OETUDWYVNUKHJY-UHFFFAOYSA-N

Compound name

4-amino-6-chloro-1-N,3-N-dimethylbenzene-1,3-disulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 312.9958 Da
Monoisotopic Mass: 0.4
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]+	314.003076	163.7
[M+Na]+	335.985018	171.9
[M-H]-	311.988524	166.9
[M+NH4]+	331.029623	178.3
[M+K]+	351.958958	165.5
[M+H-H2O]+	295.993060	158.3
[M+HCOO]-	357.994001	173.0
[M+CH3COO]-	372.009651	204.5
[M+Na-2H]-	333.970466	167.5
[M]+	312.99525142	166.8
[M]-	312.99634858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe