CID 3084928

50649-49-5

Structural Information

Molecular Formula
C23H30O3
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCC
InChI
InChI=1S/C23H30O3/c1-3-5-7-9-19-10-14-22(15-11-19)26-23(24)20-12-16-21(17-13-20)25-18-8-6-4-2/h10-17H,3-9,18H2,1-2H3
InChIKey
NUPGDLXTNARSON-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

354.21948 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22676 190.2
[M+Na]+ 377.20870 194.6
[M-H]- 353.21220 195.6
[M+NH4]+ 372.25330 203.0
[M+K]+ 393.18264 190.2
[M+H-H2O]+ 337.21674 181.0
[M+HCOO]- 399.21768 211.3
[M+CH3COO]- 413.23333 216.5
[M+Na-2H]- 375.19415 190.6
[M]+ 354.21893 196.0
[M]- 354.22003 196.0
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

patents stripe