CID 3025445

1,3-propanediol, 2,2-bis((4-allyl-2-methoxyphenoxy)methyl)-

Structural Information

Molecular Formula
C25H32O6
SMILES
COC1=C(C=CC(=C1)CC=C)OCC(CO)(CO)COC2=C(C=C(C=C2)CC=C)OC
InChI
InChI=1S/C25H32O6/c1-5-7-19-9-11-21(23(13-19)28-3)30-17-25(15-26,16-27)18-31-22-12-10-20(8-6-2)14-24(22)29-4/h5-6,9-14,26-27H,1-2,7-8,15-18H2,3-4H3
InChIKey
WELHBPKGGQVKDB-UHFFFAOYSA-N
Compound name
2,2-bis[(2-methoxy-4-prop-2-enylphenoxy)methyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.21988 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22716 205.7
[M+Na]+ 451.20910 210.2
[M-H]- 427.21260 208.8
[M+NH4]+ 446.25370 214.2
[M+K]+ 467.18304 205.7
[M+H-H2O]+ 411.21714 196.7
[M+HCOO]- 473.21808 223.0
[M+CH3COO]- 487.23373 225.9
[M+Na-2H]- 449.19455 205.5
[M]+ 428.21933 213.1
[M]- 428.22043 213.1
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

No patent data available for this compound.