CID 76534

Benzyl octyl adipate

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChIKey
DECACTMEFWAFRE-UHFFFAOYSA-N
Compound name
6-O-benzyl 1-O-octyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1632
Patents

348.23007 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 190.5
[M+Na]+ 371.219288 192.7
[M-H]- 347.222794 191.9
[M+NH4]+ 366.263893 203.3
[M+K]+ 387.193228 189.8
[M+H-H2O]+ 331.227330 182.1
[M+HCOO]- 393.228271 210.3
[M+CH3COO]- 407.243921 213.8
[M+Na-2H]- 369.204736 189.7
[M]+ 348.22952142 197.7
[M]- 348.23061858 197.7
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.