CID 15559639

Holothin

Structural Information

Molecular Formula

C₅H₄N₂OS₂

SMILES

C1=C2C(=C(C(=O)N2)N)SS1

InChI

InChI=1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8)

InChIKey

JSZVYHFPIFBAHE-UHFFFAOYSA-N

Compound name

6-amino-4H-dithiolo[4,3-b]pyrrol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5
Patents: 171.9765 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]+	172.98378	130.5
[M+Na]+	194.96572	140.7
[M+NH4]+	190.01032	139.8
[M+K]+	210.93966	135.3
[M-H]-	170.96922	132.0
[M+Na-2H]-	192.95117	133.9
[M]+	171.97595	133.1
[M]-	171.97705	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe