CID 3653721

2,5-bis(3,7-dimethyloctyloxy)terephthalaldehyde

Structural Information

Molecular Formula
C28H46O4
SMILES
CC(C)CCCC(C)CCOC1=CC(=C(C=C1C=O)OCCC(C)CCCC(C)C)C=O
InChI
InChI=1S/C28H46O4/c1-21(2)9-7-11-23(5)13-15-31-27-17-26(20-30)28(18-25(27)19-29)32-16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3
InChIKey
JMACLBZCZVVLDQ-UHFFFAOYSA-N
Compound name
2,5-bis(3,7-dimethyloctoxy)terephthalaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

446.3396 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 216.8
[M+Na]+ 469.32882 224.7
[M+NH4]+ 464.37342 220.3
[M+K]+ 485.30276 218.1
[M-H]- 445.33232 216.1
[M+Na-2H]- 467.31427 216.6
[M]+ 446.33905 217.4
[M]- 446.34015 217.4
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