CID 59700309

1020110-91-1

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C
InChI
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-6-8-14(9-7-13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
WEJMQCOZPRGPMQ-UHFFFAOYSA-N
Compound name
1-O-butyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

278.1518 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 166.4
[M+Na]+ 301.141018 171.6
[M-H]- 277.144524 169.4
[M+NH4]+ 296.185623 182.4
[M+K]+ 317.114958 170.4
[M+H-H2O]+ 261.149060 159.5
[M+HCOO]- 323.150001 187.0
[M+CH3COO]- 337.165651 201.1
[M+Na-2H]- 299.126466 166.6
[M]+ 278.15125142 171.7
[M]- 278.15234858 171.7
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