CID 123726

Mergepta

Structural Information

Molecular Formula

C₇H₁₅N₃O₂S₂

SMILES

C(CSCC(CS)C(=O)O)N=C(N)N

InChI

InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)

InChIKey

AKPKWZRKZOAAAZ-UHFFFAOYSA-N

Compound name

2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 46
References: 130
Patents: 237.06056 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]+	238.06784	150.4
[M+Na]+	260.04978	153.4
[M-H]-	236.05328	148.2
[M+NH4]+	255.09438	166.2
[M+K]+	276.02372	149.7
[M+H-H2O]+	220.05782	143.0
[M+HCOO]-	282.05876	161.0
[M+CH3COO]-	296.07441	196.4
[M+Na-2H]-	258.03523	147.6
[M]+	237.06001	149.3
[M]-	237.06111	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe