CID 514283

Chembl384453

Structural Information

Molecular Formula
C18H16O3S
SMILES
C1CCC(C1)C2=C(SC3=C2C=CC(=C3)C(=O)O)C4=COC=C4
InChI
InChI=1S/C18H16O3S/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
InChIKey
AIXRPUVFNIUPFH-UHFFFAOYSA-N
Compound name
3-cyclopentyl-2-(furan-3-yl)-1-benzothiophene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

312.082 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08928 172.8
[M+Na]+ 335.07122 182.3
[M-H]- 311.07472 184.8
[M+NH4]+ 330.11582 192.8
[M+K]+ 351.04516 179.2
[M+H-H2O]+ 295.07926 169.4
[M+HCOO]- 357.08020 191.1
[M+CH3COO]- 371.09585 185.8
[M+Na-2H]- 333.05667 169.8
[M]+ 312.08145 176.9
[M]- 312.08255 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe