CID 131752880

[8]-paradyl acetate

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)OC(=O)C)OC
InChI
InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3
InChIKey
JYCJDSPNULQUKV-UHFFFAOYSA-N
Compound name
[2-methoxy-4-(3-oxododecyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.23007 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 187.8
[M+Na]+ 371.21929 197.5
[M+NH4]+ 366.26389 192.9
[M+K]+ 387.19323 190.6
[M-H]- 347.22279 187.8
[M+Na-2H]- 369.20474 190.2
[M]+ 348.22952 188.9
[M]- 348.23062 188.9
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