CID 94037

Benzyl 2-ethylhexyl adipate

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCC(CC)COC(=O)CCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C21H32O4/c1-3-5-11-18(4-2)16-24-20(22)14-9-10-15-21(23)25-17-19-12-7-6-8-13-19/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3
InChIKey
OOUQSWGHJPCRLI-UHFFFAOYSA-N
Compound name
1-O-benzyl 6-O-(2-ethylhexyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

81
Patents

348.23007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 190.9
[M+Na]+ 371.21929 192.8
[M-H]- 347.22279 192.3
[M+NH4]+ 366.26389 203.5
[M+K]+ 387.19323 190.4
[M+H-H2O]+ 331.22733 182.6
[M+HCOO]- 393.22827 209.6
[M+CH3COO]- 407.24392 214.7
[M+Na-2H]- 369.20474 188.8
[M]+ 348.22952 197.4
[M]- 348.23062 197.4
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