CID 508467

Schembl7571811

Structural Information

Molecular Formula
C15H20O5
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)C(CC(=O)OC)O
InChI
InChI=1S/C15H20O5/c1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8,12,16H,9H2,1-4H3
InChIKey
DXXBBGBBBVTMDH-UHFFFAOYSA-N
Compound name
[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

280.13107 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 163.7
[M+Na]+ 303.12029 169.3
[M-H]- 279.12379 165.9
[M+NH4]+ 298.16489 179.1
[M+K]+ 319.09423 168.7
[M+H-H2O]+ 263.12833 157.9
[M+HCOO]- 325.12927 181.9
[M+CH3COO]- 339.14492 197.4
[M+Na-2H]- 301.10574 165.1
[M]+ 280.13052 167.7
[M]- 280.13162 167.7
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