CID 22159651

1,2-phenylene dihexanoate

Structural Information

Molecular Formula
C18H26O4
SMILES
CCCCCC(=O)OC1=CC=CC=C1OC(=O)CCCCC
InChI
InChI=1S/C18H26O4/c1-3-5-7-13-17(19)21-15-11-9-10-12-16(15)22-18(20)14-8-6-4-2/h9-12H,3-8,13-14H2,1-2H3
InChIKey
ROYLHNCAKTYWLD-UHFFFAOYSA-N
Compound name
(2-hexanoyloxyphenyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

306.1831 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 175.9
[M+Na]+ 329.17232 180.4
[M-H]- 305.17582 178.3
[M+NH4]+ 324.21692 190.8
[M+K]+ 345.14626 178.2
[M+H-H2O]+ 289.18036 168.4
[M+HCOO]- 351.18130 196.8
[M+CH3COO]- 365.19695 206.2
[M+Na-2H]- 327.15777 176.1
[M]+ 306.18255 182.4
[M]- 306.18365 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

literature stripe

Patent stripe

patents stripe