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 177.1
[M+Na]+ 349.14440 182.8
[M-H]- 325.14790 178.8
[M+NH4]+ 344.18900 191.5
[M+K]+ 365.11834 179.1
[M+H-H2O]+ 309.15244 170.0
[M+HCOO]- 371.15338 192.1
[M+CH3COO]- 385.16903 208.0
[M+Na-2H]- 347.12985 174.7
[M]+ 326.15463 185.7
[M]- 326.15573 185.7
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.