CID 57774

Brn 2597974

Structural Information

Molecular Formula
C20H24O3
SMILES
CCCC1=CC(=CC(=C1OCC2=CC=CC=C2)CCC)C(=O)O
InChI
InChI=1S/C20H24O3/c1-3-8-16-12-18(20(21)22)13-17(9-4-2)19(16)23-14-15-10-6-5-7-11-15/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,21,22)
InChIKey
DWVYXNYUKKZNIU-UHFFFAOYSA-N
Compound name
4-phenylmethoxy-3,5-dipropylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 175.9
[M+Na]+ 335.16177 182.0
[M-H]- 311.16527 180.9
[M+NH4]+ 330.20637 189.9
[M+K]+ 351.13571 177.6
[M+H-H2O]+ 295.16981 167.8
[M+HCOO]- 357.17075 196.5
[M+CH3COO]- 371.18640 207.0
[M+Na-2H]- 333.14722 176.9
[M]+ 312.17200 179.3
[M]- 312.17310 179.3
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.