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]+ 313.179826 175.9
[M+Na]+ 335.161768 182.0
[M-H]- 311.165274 180.9
[M+NH4]+ 330.206373 189.9
[M+K]+ 351.135708 177.6
[M+H-H2O]+ 295.169810 167.8
[M+HCOO]- 357.170751 196.5
[M+CH3COO]- 371.186401 207.0
[M+Na-2H]- 333.147216 176.9
[M]+ 312.17200142 179.3
[M]- 312.17309858 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.