CID 114564

1-phenylethane-1,2-diyl dipentanoate

Structural Information

Molecular Formula
C18H26O4
SMILES
CCCCC(=O)OCC(C1=CC=CC=C1)OC(=O)CCCC
InChI
InChI=1S/C18H26O4/c1-3-5-12-17(19)21-14-16(15-10-8-7-9-11-15)22-18(20)13-6-4-2/h7-11,16H,3-6,12-14H2,1-2H3
InChIKey
FADTVTDPFSZYLJ-UHFFFAOYSA-N
Compound name
(2-pentanoyloxy-2-phenylethyl) pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.190376 176.9
[M+Na]+ 329.172318 180.2
[M-H]- 305.175824 179.1
[M+NH4]+ 324.216923 191.4
[M+K]+ 345.146258 178.5
[M+H-H2O]+ 289.180360 169.3
[M+HCOO]- 351.181301 196.8
[M+CH3COO]- 365.196951 205.8
[M+Na-2H]- 327.157766 176.6
[M]+ 306.18255142 182.4
[M]- 306.18364858 182.4
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.