CID 13708428

102274-25-9

Structural Information

Molecular Formula

C₄H₉N₃O₂S

SMILES

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

InChI

InChI=1S/C4H9N3O2S/c5-1-2(3(8)9)10-4(6)7/h2H,1,5H2,(H3,6,7)(H,8,9)

InChIKey

OVVSLQALGKWCSE-UHFFFAOYSA-N

Compound name

3-amino-2-carbamimidoylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 163.04155 Da
Monoisotopic Mass: -3.4
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]+	164.048826	133.5
[M+Na]+	186.030768	138.0
[M-H]-	162.034274	131.3
[M+NH4]+	181.075373	151.8
[M+K]+	202.004708	136.2
[M+H-H2O]+	146.038810	127.4
[M+HCOO]-	208.039751	150.0
[M+CH3COO]-	222.055401	180.4
[M+Na-2H]-	184.016216	132.9
[M]+	163.04100142	128.9
[M]-	163.04209858	128.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.