CID 3018495

4-pentylphenyl 4-pentylbenzoate

Structural Information

Molecular Formula
C23H30O2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC
InChI
InChI=1S/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKey
VWDNHTVWLXZZEK-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

67
Patents

338.22458 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.23186 186.9
[M+Na]+ 361.21380 191.4
[M-H]- 337.21730 192.3
[M+NH4]+ 356.25840 200.4
[M+K]+ 377.18774 186.4
[M+H-H2O]+ 321.22184 177.9
[M+HCOO]- 383.22278 207.8
[M+CH3COO]- 397.23843 214.5
[M+Na-2H]- 359.19925 187.3
[M]+ 338.22403 191.3
[M]- 338.22513 191.3
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

patents stripe