CID 131752880

1-[4-(acetyloxy)-3-methoxyphenyl]-3-dodecanone

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 188.6
[M+Na]+ 371.21929 192.6
[M-H]- 347.22279 190.8
[M+NH4]+ 366.26389 201.9
[M+K]+ 387.19323 189.8
[M+H-H2O]+ 331.22733 180.7
[M+HCOO]- 393.22827 208.4
[M+CH3COO]- 407.24392 216.9
[M+Na-2H]- 369.20474 186.6
[M]+ 348.22952 196.7
[M]- 348.23062 196.7
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