CID 498286

Nsc622145

Structural Information

Molecular Formula

SMILES

C1=CSC2=C1C(C(C2=O)O)N

InChI

InChI=1S/C7H7NO2S/c8-4-3-1-2-11-7(3)6(10)5(4)9/h1-2,4-5,9H,8H2

InChIKey

QBYRVKQYQIOGJB-UHFFFAOYSA-N

Compound name

4-amino-5-hydroxy-4,5-dihydrocyclopenta[b]thiophen-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.01974 Da
Monoisotopic Mass: -0.2
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]+	170.02702	132.5
[M+Na]+	192.00896	143.0
[M-H]-	168.01246	136.5
[M+NH4]+	187.05356	157.5
[M+K]+	207.98290	140.0
[M+H-H2O]+	152.01700	129.1
[M+HCOO]-	214.01794	151.9
[M+CH3COO]-	228.03359	175.6
[M+Na-2H]-	189.99441	133.3
[M]+	169.01919	133.1
[M]-	169.02029	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.