CID 54738953

Methyl 3-hydroxy-4h,5h,6h-cyclopenta[b]thiophene-2-carboxylate

Structural Information

Molecular Formula
C9H10O3S
SMILES
COC(=O)C1=C(C2=C(S1)CCC2)O
InChI
InChI=1S/C9H10O3S/c1-12-9(11)8-7(10)5-3-2-4-6(5)13-8/h10H,2-4H2,1H3
InChIKey
ACANMVQHXWYSRD-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

198.03506 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 142.9
[M+Na]+ 221.02428 152.2
[M-H]- 197.02778 147.0
[M+NH4]+ 216.06888 167.1
[M+K]+ 236.99822 150.3
[M+H-H2O]+ 181.03232 139.4
[M+HCOO]- 243.03326 160.6
[M+CH3COO]- 257.04891 178.4
[M+Na-2H]- 219.00973 142.7
[M]+ 198.03451 146.3
[M]- 198.03561 146.3
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

patents stripe