CID 46443

Dtxsid60982030

Structural Information

Molecular Formula

C₅H₁₀N₂O₂S

SMILES

C(CC(=O)O)CSC(=N)N

InChI

InChI=1S/C5H10N2O2S/c6-5(7)10-3-1-2-4(8)9/h1-3H2,(H3,6,7)(H,8,9)

InChIKey

YQZDJDRCUXCZKR-UHFFFAOYSA-N

Compound name

4-carbamimidoylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 162.0463 Da
Monoisotopic Mass: 0.0
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]+	163.053576	134.0
[M+Na]+	185.035518	139.2
[M-H]-	161.039024	132.2
[M+NH4]+	180.080123	153.2
[M+K]+	201.009458	137.1
[M+H-H2O]+	145.043560	128.2
[M+HCOO]-	207.044501	150.9
[M+CH3COO]-	221.060151	177.7
[M+Na-2H]-	183.020966	134.7
[M]+	162.04575142	132.2
[M]-	162.04684858	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe