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]+ 281.174726 167.2
[M+Na]+ 303.156668 172.8
[M-H]- 279.160174 168.8
[M+NH4]+ 298.201273 182.7
[M+K]+ 319.130608 170.4
[M+H-H2O]+ 263.164710 160.3
[M+HCOO]- 325.165651 187.9
[M+CH3COO]- 339.181301 200.2
[M+Na-2H]- 301.142116 168.5
[M]+ 280.16690142 173.0
[M]- 280.16799858 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.