CID 100916

Einecs 261-538-1

Structural Information

Molecular Formula
C25H38O6
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)O
InChI
InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)20-13-14-21(22(15-20)23(26)27)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)
InChIKey
CFCHQZCFLSDQKQ-UHFFFAOYSA-N
Compound name
2,5-bis(2-ethylhexoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

434.26685 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27413 210.4
[M+Na]+ 457.25607 211.6
[M-H]- 433.25957 210.6
[M+NH4]+ 452.30067 219.0
[M+K]+ 473.23001 209.5
[M+H-H2O]+ 417.26411 202.3
[M+HCOO]- 479.26505 225.0
[M+CH3COO]- 493.28070 231.4
[M+Na-2H]- 455.24152 202.7
[M]+ 434.26630 218.3
[M]- 434.26740 218.3
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