CID 3111

Metamizole

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₄S

SMILES

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

InChI

InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)

InChIKey

LVWZTYCIRDMTEY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2151
References: 49601
Patents: 311.09396 Da
Monoisotopic Mass: 0.0
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]+	312.101236	168.9
[M+Na]+	334.083178	179.0
[M-H]-	310.086684	174.7
[M+NH4]+	329.127783	183.5
[M+K]+	350.057118	175.8
[M+H-H2O]+	294.091220	161.7
[M+HCOO]-	356.092161	186.4
[M+CH3COO]-	370.107811	205.0
[M+Na-2H]-	332.068626	169.9
[M]+	311.09341142	175.0
[M]-	311.09450858	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe