CID 1827542

2-(4-(heptylthio)-2,5-dimethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C17H26O4S
SMILES
CCCCCCCSC1=C(C=C(C(=C1)OC)CC(=O)O)OC
InChI
InChI=1S/C17H26O4S/c1-4-5-6-7-8-9-22-16-12-14(20-2)13(11-17(18)19)10-15(16)21-3/h10,12H,4-9,11H2,1-3H3,(H,18,19)
InChIKey
QXQMUUNFIZAIFH-UHFFFAOYSA-N
Compound name
2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.15518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16246 178.6
[M+Na]+ 349.14440 188.5
[M+NH4]+ 344.18900 184.6
[M+K]+ 365.11834 180.3
[M-H]- 325.14790 178.9
[M+Na-2H]- 347.12985 180.9
[M]+ 326.15463 180.4
[M]- 326.15573 180.4
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.