CID 170879

50649-60-0

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
3
Annotation Hits

0
References

53
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 177.6
[M+Na]+ 333.18249 183.0
[M-H]- 309.18599 183.5
[M+NH4]+ 328.22709 192.3
[M+K]+ 349.15643 178.5
[M+H-H2O]+ 293.19053 169.1
[M+HCOO]- 355.19147 199.3
[M+CH3COO]- 369.20712 208.6
[M+Na-2H]- 331.16794 179.2
[M]+ 310.19272 181.4
[M]- 310.19382 181.4
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

No patent data available for this compound.