CID 59700309

1-butyl 4-(2-methylpropyl) 1,4-benzenedicarboxylate

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

22
Patents

278.1518 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 166.4
[M+Na]+ 301.14102 171.6
[M-H]- 277.14452 169.4
[M+NH4]+ 296.18562 182.4
[M+K]+ 317.11496 170.4
[M+H-H2O]+ 261.14906 159.5
[M+HCOO]- 323.15000 187.0
[M+CH3COO]- 337.16565 201.1
[M+Na-2H]- 299.12647 166.6
[M]+ 278.15125 171.7
[M]- 278.15235 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