CID 3015574

31522-06-2

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₃S

SMILES

CC1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)C)N

InChI

InChI=1S/C11H13N3O3S/c1-7-10(12)13-14(11(7)15)8-3-5-9(6-4-8)18(2,16)17/h3-7H,1-2H3,(H2,12,13)

InChIKey

GAWHRVNMHWCETC-UHFFFAOYSA-N

Compound name

5-amino-4-methyl-2-(4-methylsulfonylphenyl)-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 267.06775 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]+	268.075026	158.7
[M+Na]+	290.056968	169.5
[M-H]-	266.060474	163.8
[M+NH4]+	285.101573	174.9
[M+K]+	306.030908	165.3
[M+H-H2O]+	250.065010	152.0
[M+HCOO]-	312.065951	175.7
[M+CH3COO]-	326.081601	195.6
[M+Na-2H]-	288.042416	159.5
[M]+	267.06720142	161.0
[M]-	267.06829858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe