CID 131471902

2091645-52-0

Structural Information

Molecular Formula
C9H8O3S
SMILES
COC(=O)C1=CC2=C(S1)CCC2=O
InChI
InChI=1S/C9H8O3S/c1-12-9(11)8-4-5-6(10)2-3-7(5)13-8/h4H,2-3H2,1H3
InChIKey
JYTUGUHSCSIZLP-UHFFFAOYSA-N
Compound name
methyl 4-oxo-5,6-dihydrocyclopenta[b]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02669 141.9
[M+Na]+ 219.00863 152.0
[M-H]- 195.01213 147.5
[M+NH4]+ 214.05323 166.8
[M+K]+ 234.98257 150.4
[M+H-H2O]+ 179.01667 138.2
[M+HCOO]- 241.01761 161.3
[M+CH3COO]- 255.03326 180.1
[M+Na-2H]- 216.99408 142.0
[M]+ 196.01886 146.4
[M]- 196.01996 146.4
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.