CID 3017924

69304-83-2

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄O₅S₂

SMILES

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=CC(=C(C=C2)S(=O)(=O)O)N)Cl

InChI

InChI=1S/C12H13ClN4O5S2/c1-6-10(13)11(17-12(15-6)23(2,18)19)16-7-3-4-9(8(14)5-7)24(20,21)22/h3-5H,14H2,1-2H3,(H,15,16,17)(H,20,21,22)

InChIKey

YLORVPRPNSWAQK-UHFFFAOYSA-N

Compound name

2-amino-4-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 392.0016 Da
Monoisotopic Mass: 1.3
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]+	393.008876	183.4
[M+Na]+	414.990818	193.1
[M-H]-	390.994324	186.5
[M+NH4]+	410.035423	192.1
[M+K]+	430.964758	185.6
[M+H-H2O]+	374.998860	176.8
[M+HCOO]-	436.999801	188.7
[M+CH3COO]-	451.015451	215.2
[M+Na-2H]-	412.976266	186.9
[M]+	392.00105142	187.7
[M]-	392.00214858	187.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.