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

8
Patents

474.3709 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 230.1
[M+Na]+ 497.360118 229.3
[M-H]- 473.363624 230.0
[M+NH4]+ 492.404723 237.9
[M+K]+ 513.334058 224.3
[M+H-H2O]+ 457.368160 220.1
[M+HCOO]- 519.369101 246.7
[M+CH3COO]- 533.384751 241.2
[M+Na-2H]- 495.345566 223.9
[M]+ 474.37035142 240.9
[M]- 474.37144858 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