CID 170879

4-pentylphenyl 4-propylbenzoate

Structural Information

Molecular Formula
C21H26O2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCC
InChI
InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
InChIKey
WNBFPAKRCJNBBS-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

310.19327 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 177.8
[M+Na]+ 333.18249 192.0
[M+NH4]+ 328.22709 185.8
[M+K]+ 349.15643 182.6
[M-H]- 309.18599 182.4
[M+Na-2H]- 331.16794 185.9
[M]+ 310.19272 181.3
[M]- 310.19382 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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