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]+ 199.042336 142.9
[M+Na]+ 221.024278 152.2
[M-H]- 197.027784 147.0
[M+NH4]+ 216.068883 167.1
[M+K]+ 236.998218 150.3
[M+H-H2O]+ 181.032320 139.4
[M+HCOO]- 243.033261 160.6
[M+CH3COO]- 257.048911 178.4
[M+Na-2H]- 219.009726 142.7
[M]+ 198.03451142 146.3
[M]- 198.03560858 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