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 168.2
[M+Na]+ 321.11309 174.8
[M-H]- 297.11659 170.3
[M+NH4]+ 316.15769 183.8
[M+K]+ 337.08703 171.6
[M+H-H2O]+ 281.12113 161.6
[M+HCOO]- 343.12207 183.9
[M+CH3COO]- 357.13772 202.1
[M+Na-2H]- 319.09854 166.8
[M]+ 298.12332 176.1
[M]- 298.12442 176.1
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.