CID 14475857

84-63-9

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC(C)C
InChI
InChI=1S/C20H30O4/c1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3
InChIKey
UAFXUVUVOTXFND-UHFFFAOYSA-N
Compound name
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

107
Patents

334.21442 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 183.4
[M+Na]+ 357.20364 186.2
[M-H]- 333.20714 185.9
[M+NH4]+ 352.24824 196.9
[M+K]+ 373.17758 185.8
[M+H-H2O]+ 317.21168 176.4
[M+HCOO]- 379.21262 199.7
[M+CH3COO]- 393.22827 215.7
[M+Na-2H]- 355.18909 178.0
[M]+ 334.21387 188.3
[M]- 334.21497 188.3
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