CID 71168

Sulfaclomide

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄O₂S

SMILES

CC1=C(C(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N)Cl

InChI

InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)

InChIKey

JQBLWVSZNZIWFC-UHFFFAOYSA-N

Compound name

4-amino-N-(5-chloro-2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 77
Patents: 312.04477 Da
Monoisotopic Mass: 1.8
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]+	313.052046	168.3
[M+Na]+	335.033988	179.0
[M-H]-	311.037494	173.0
[M+NH4]+	330.078593	181.3
[M+K]+	351.007928	172.4
[M+H-H2O]+	295.042030	160.8
[M+HCOO]-	357.042971	181.3
[M+CH3COO]-	371.058621	205.9
[M+Na-2H]-	333.019436	171.9
[M]+	312.04422142	171.7
[M]-	312.04531858	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe