CID 498286

Nsc622145

Structural Information

Molecular Formula
C7H7NO2S
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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.027016 132.5
[M+Na]+ 192.008958 143.0
[M-H]- 168.012464 136.5
[M+NH4]+ 187.053563 157.5
[M+K]+ 207.982898 140.0
[M+H-H2O]+ 152.017000 129.1
[M+HCOO]- 214.017941 151.9
[M+CH3COO]- 228.033591 175.6
[M+Na-2H]- 189.994406 133.3
[M]+ 169.01919142 133.1
[M]- 169.02028858 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.