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

literature stripe

Patent stripe

patents stripe