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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	349.237346	188.6
[M+Na]+	371.219288	192.6
[M-H]-	347.222794	190.8
[M+NH4]+	366.263893	201.9
[M+K]+	387.193228	189.8
[M+H-H2O]+	331.227330	180.7
[M+HCOO]-	393.228271	208.4
[M+CH3COO]-	407.243921	216.9
[M+Na-2H]-	369.204736	186.6
[M]+	348.22952142	196.7
[M]-	348.23061858	196.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe