CID 391063

Nsc689599

Structural Information

Molecular Formula
C7H6INOS
SMILES
C1C(C2=C(C1=O)SC(=C2)I)N
InChI
InChI=1S/C7H6INOS/c8-6-1-3-4(9)2-5(10)7(3)11-6/h1,4H,2,9H2
InChIKey
CLSHXFRXSGWSDM-UHFFFAOYSA-N
Compound name
4-amino-2-iodo-4,5-dihydrocyclopenta[b]thiophen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.92148 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.92876 141.4
[M+Na]+ 301.91070 145.2
[M-H]- 277.91420 139.8
[M+NH4]+ 296.95530 161.9
[M+K]+ 317.88464 148.0
[M+H-H2O]+ 261.91874 134.0
[M+HCOO]- 323.91968 157.0
[M+CH3COO]- 337.93533 187.5
[M+Na-2H]- 299.89615 130.5
[M]+ 278.92093 139.9
[M]- 278.92203 139.9
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.