CID 9149939

79669-12-8

Structural Information

Molecular Formula
C16H24O4
SMILES
CCCCCCOC1=C(C=C(C=C1)CCC(=O)O)OC
InChI
InChI=1S/C16H24O4/c1-3-4-5-6-11-20-14-9-7-13(8-10-16(17)18)12-15(14)19-2/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,17,18)
InChIKey
PASMEGLJTMGRDI-UHFFFAOYSA-N
Compound name
3-(4-hexoxy-3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.16745 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 167.2
[M+Na]+ 303.15667 172.8
[M-H]- 279.16017 168.8
[M+NH4]+ 298.20127 182.7
[M+K]+ 319.13061 170.4
[M+H-H2O]+ 263.16471 160.3
[M+HCOO]- 325.16565 187.9
[M+CH3COO]- 339.18130 200.2
[M+Na-2H]- 301.14212 168.5
[M]+ 280.16690 173.0
[M]- 280.16800 173.0
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.