CID 205830

18749-84-3

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-21-27-35-31(33)29-23-25-30(26-24-29)32(34)36-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-28H2,1-2H3
InChIKey
NFDQHOWZPAMCOV-UHFFFAOYSA-N
Compound name
didodecyl benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

502.40222 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 238.8
[M+Na]+ 525.39144 237.1
[M-H]- 501.39494 238.3
[M+NH4]+ 520.43604 245.4
[M+K]+ 541.36538 231.6
[M+H-H2O]+ 485.39948 228.5
[M+HCOO]- 547.40042 254.7
[M+CH3COO]- 561.41607 246.9
[M+Na-2H]- 523.37689 231.6
[M]+ 502.40167 250.3
[M]- 502.40277 250.3
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