CID 104354

52899-68-0

Structural Information

Molecular Formula
C20H22O5
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)
InChIKey
VQLWORYWCJWAAP-UHFFFAOYSA-N
Compound name
4-(4-hexoxybenzoyl)oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

342.14673 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 181.2
[M+Na]+ 365.13595 186.1
[M-H]- 341.13945 185.9
[M+NH4]+ 360.18055 193.4
[M+K]+ 381.10989 183.0
[M+H-H2O]+ 325.14399 172.6
[M+HCOO]- 387.14493 201.4
[M+CH3COO]- 401.16058 209.5
[M+Na-2H]- 363.12140 181.8
[M]+ 342.14618 185.7
[M]- 342.14728 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

literature stripe

Patent stripe

patents stripe