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 218.8
[M+Na]+ 469.32882 220.2
[M-H]- 445.33232 220.1
[M+NH4]+ 464.37342 228.2
[M+K]+ 485.30276 216.9
[M+H-H2O]+ 429.33686 210.3
[M+HCOO]- 491.33780 234.1
[M+CH3COO]- 505.35345 240.9
[M+Na-2H]- 467.31427 210.2
[M]+ 446.33905 228.7
[M]- 446.34015 228.7
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