CID 6423816

1,2-benzenedicarboxylic acid, 1-decyl 2-dodecyl ester

Structural Information

Molecular Formula
C30H50O4
SMILES
CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
InChI
InChI=1S/C30H50O4/c1-3-5-7-9-11-13-14-16-18-22-26-34-30(32)28-24-20-19-23-27(28)29(31)33-25-21-17-15-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
InChIKey
LSFXZINWHRXLQZ-UHFFFAOYSA-N
Compound name
1-O-decyl 2-O-dodecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

474.3709 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 230.1
[M+Na]+ 497.36012 229.3
[M-H]- 473.36362 230.0
[M+NH4]+ 492.40472 237.9
[M+K]+ 513.33406 224.3
[M+H-H2O]+ 457.36816 220.1
[M+HCOO]- 519.36910 246.7
[M+CH3COO]- 533.38475 241.2
[M+Na-2H]- 495.34557 223.9
[M]+ 474.37035 240.9
[M]- 474.37145 240.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe