CID 89008

21668-81-5

Structural Information

Molecular Formula

C₄H₁₀N₂O₃S₂

SMILES

C(CSC(=N)N)CS(=O)(=O)O

InChI

InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)

InChIKey

MQLJIOAPXLAGAP-UHFFFAOYSA-N

Compound name

3-carbamimidoylsulfanylpropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 627
Patents: 198.01329 Da
Monoisotopic Mass: -0.6
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]+	199.02057	138.9
[M+Na]+	221.00251	144.6
[M-H]-	197.00601	136.6
[M+NH4]+	216.04711	156.4
[M+K]+	236.97645	140.3
[M+H-H2O]+	181.01055	133.0
[M+HCOO]-	243.01149	149.8
[M+CH3COO]-	257.02714	180.5
[M+Na-2H]-	218.98796	140.2
[M]+	198.01274	138.0
[M]-	198.01384	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe