CID 46848157

1229005-35-9

Structural Information

Molecular Formula
C12H16O5
SMILES
C[C@H](C(=O)C1=CC(=C(C=C1OC)OC)OC)O
InChI
InChI=1S/C12H16O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,13H,1-4H3/t7-/m1/s1
InChIKey
YZDSYNUVCHNUIT-SSDOTTSWSA-N
Compound name
(2R)-2-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.09978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 150.3
[M+Na]+ 263.08900 158.2
[M-H]- 239.09250 153.1
[M+NH4]+ 258.13360 167.6
[M+K]+ 279.06294 158.0
[M+H-H2O]+ 223.09704 144.4
[M+HCOO]- 285.09798 171.6
[M+CH3COO]- 299.11363 192.5
[M+Na-2H]- 261.07445 152.1
[M]+ 240.09923 155.9
[M]- 240.10033 155.9
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