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

3
Patents

434.26685 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.274126 210.4
[M+Na]+ 457.256068 211.6
[M-H]- 433.259574 210.6
[M+NH4]+ 452.300673 219.0
[M+K]+ 473.230008 209.5
[M+H-H2O]+ 417.264110 202.3
[M+HCOO]- 479.265051 225.0
[M+CH3COO]- 493.280701 231.4
[M+Na-2H]- 455.241516 202.7
[M]+ 434.26630142 218.3
[M]- 434.26739858 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