CID 208926

Eprovafen

Structural Information

Molecular Formula
C18H22O2S
SMILES
C1=CC=C(C=C1)CCCC2=CC=C(S2)CCCCC(=O)O
InChI
InChI=1S/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)
InChIKey
DMDLRGRLIWYPQF-UHFFFAOYSA-N
Compound name
5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

302.13406 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14134 173.7
[M+Na]+ 325.12328 179.4
[M-H]- 301.12678 178.6
[M+NH4]+ 320.16788 190.3
[M+K]+ 341.09722 174.0
[M+H-H2O]+ 285.13132 166.7
[M+HCOO]- 347.13226 190.6
[M+CH3COO]- 361.14791 200.1
[M+Na-2H]- 323.10873 171.9
[M]+ 302.13351 177.4
[M]- 302.13461 177.4
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.