CID 104329

4-propylphenyl 4-hexanoyloxybenzoate

Structural Information

Molecular Formula
C22H26O4
SMILES
CCCCCC(=O)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCC
InChI
InChI=1S/C22H26O4/c1-3-5-6-8-21(23)25-19-15-11-18(12-16-19)22(24)26-20-13-9-17(7-4-2)10-14-20/h9-16H,3-8H2,1-2H3
InChIKey
KGYHDKQBNLIFKF-UHFFFAOYSA-N
Compound name
(4-propylphenyl) 4-hexanoyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

354.1831 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.190376 187.6
[M+Na]+ 377.172318 192.3
[M-H]- 353.175824 193.4
[M+NH4]+ 372.216923 200.2
[M+K]+ 393.146258 188.9
[M+H-H2O]+ 337.180360 178.6
[M+HCOO]- 399.181301 208.4
[M+CH3COO]- 413.196951 215.0
[M+Na-2H]- 375.157766 187.5
[M]+ 354.18255142 193.1
[M]- 354.18364858 193.1
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

patents stripe