CID 18624105

2416236-26-3

Structural Information

Molecular Formula

C₅H₈N₂O₂S

SMILES

CS(=O)(=O)N1C=CC(=C1)N

InChI

InChI=1S/C5H8N2O2S/c1-10(8,9)7-3-2-5(6)4-7/h2-4H,6H2,1H3

InChIKey

ANLGEOBPZZFMFM-UHFFFAOYSA-N

Compound name

1-methylsulfonylpyrrol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 160.03065 Da
Monoisotopic Mass: -0.3
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]+	161.037926	130.2
[M+Na]+	183.019868	140.5
[M-H]-	159.023374	133.2
[M+NH4]+	178.064473	151.8
[M+K]+	198.993808	138.4
[M+H-H2O]+	143.027910	124.9
[M+HCOO]-	205.028851	149.8
[M+CH3COO]-	219.044501	173.7
[M+Na-2H]-	181.005316	134.0
[M]+	160.03010142	131.7
[M]-	160.03119858	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe