CID 19145

Sulfamidopyrine

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄S

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O

InChI

InChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)

InChIKey

VRESBCAKEFFDQB-UHFFFAOYSA-N

Compound name

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 796
Patents: 297.07834 Da
Monoisotopic Mass: -0.2
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]+	298.08562	165.3
[M+Na]+	320.06756	175.7
[M-H]-	296.07106	169.7
[M+NH4]+	315.11216	179.7
[M+K]+	336.04150	171.2
[M+H-H2O]+	280.07560	158.3
[M+HCOO]-	342.07654	182.6
[M+CH3COO]-	356.09219	198.8
[M+Na-2H]-	318.05301	167.3
[M]+	297.07779	169.7
[M]-	297.07889	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe