CID 22833215

2-[carbamimidoyl(methyl)amino]ethanesulfonic acid

Structural Information

Molecular Formula

C₄H₁₁N₃O₃S

SMILES

CN(CCS(=O)(=O)O)C(=N)N

InChI

InChI=1S/C4H11N3O3S/c1-7(4(5)6)2-3-11(8,9)10/h2-3H2,1H3,(H3,5,6)(H,8,9,10)

InChIKey

OHBBYVURTRABPA-UHFFFAOYSA-N

Compound name

2-[carbamimidoyl(methyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 181.05211 Da
Monoisotopic Mass: -1.9
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]+	182.059386	135.5
[M+Na]+	204.041328	141.0
[M-H]-	180.044834	135.3
[M+NH4]+	199.085933	154.1
[M+K]+	220.015268	140.2
[M+H-H2O]+	164.049370	129.5
[M+HCOO]-	226.050311	154.0
[M+CH3COO]-	240.065961	184.1
[M+Na-2H]-	202.026776	138.4
[M]+	181.05156142	134.5
[M]-	181.05265858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe