CID 3075990

Benzeneacetic acid, 2,5-dimethoxy-4-(pentylthio)-

Structural Information

Molecular Formula
C15H22O4S
SMILES
CCCCCSC1=C(C=C(C(=C1)OC)CC(=O)O)OC
InChI
InChI=1S/C15H22O4S/c1-4-5-6-7-20-14-10-12(18-2)11(9-15(16)17)8-13(14)19-3/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKey
CAYSQLKLNHZRHV-UHFFFAOYSA-N
Compound name
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.12387 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13115 169.9
[M+Na]+ 321.11309 180.3
[M+NH4]+ 316.15769 176.3
[M+K]+ 337.08703 172.6
[M-H]- 297.11659 170.4
[M+Na-2H]- 319.09854 172.8
[M]+ 298.12332 171.9
[M]- 298.12442 171.9
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.