CID 117698

2-[(aminoiminomethyl)thio]ethanesulfonic acid

Structural Information

Molecular Formula

C₃H₈N₂O₃S₂

SMILES

C(CS(=O)(=O)O)SC(=N)N

InChI

InChI=1S/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8)

InChIKey

LTHWZZOUNJCHES-UHFFFAOYSA-N

Compound name

2-carbamimidoylsulfanylethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 183.99763 Da
Monoisotopic Mass: -0.9
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]+	185.00491	134.8
[M+Na]+	206.98685	140.9
[M-H]-	182.99035	132.7
[M+NH4]+	202.03145	152.8
[M+K]+	222.96079	136.9
[M+H-H2O]+	166.99489	129.1
[M+HCOO]-	228.99583	146.0
[M+CH3COO]-	243.01148	177.5
[M+Na-2H]-	204.97230	136.5
[M]+	183.99708	133.6
[M]-	183.99818	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe