CID 14638401

Dihydrogalangal acetate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCC(C1=CC=C(C=C1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3
InChIKey
UAWHZODFGAHJCC-UHFFFAOYSA-N
Compound name
[4-(1-acetyloxypropyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

43
Patents

236.10486 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.2
[M+Na]+ 259.09408 158.6
[M-H]- 235.09758 155.7
[M+NH4]+ 254.13868 169.9
[M+K]+ 275.06802 158.2
[M+H-H2O]+ 219.10212 145.9
[M+HCOO]- 281.10306 173.8
[M+CH3COO]- 295.11871 192.2
[M+Na-2H]- 257.07953 154.0
[M]+ 236.10431 156.3
[M]- 236.10541 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe