CID 121555

1-[3-chloro-2-(2,3-dihydroxypropoxy)phenyl]propan-1-one

Structural Information

Molecular Formula
C12H15ClO4
SMILES
CCC(=O)C1=C(C(=CC=C1)Cl)OCC(CO)O
InChI
InChI=1S/C12H15ClO4/c1-2-11(16)9-4-3-5-10(13)12(9)17-7-8(15)6-14/h3-5,8,14-15H,2,6-7H2,1H3
InChIKey
WDLMCPBWFMDGOK-UHFFFAOYSA-N
Compound name
1-[3-chloro-2-(2,3-dihydroxypropoxy)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.0659 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07318 153.8
[M+Na]+ 281.05512 161.2
[M-H]- 257.05862 154.8
[M+NH4]+ 276.09972 170.4
[M+K]+ 297.02906 157.5
[M+H-H2O]+ 241.06316 149.1
[M+HCOO]- 303.06410 169.0
[M+CH3COO]- 317.07975 190.4
[M+Na-2H]- 279.04057 155.3
[M]+ 258.06535 157.7
[M]- 258.06645 157.7
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

No patent data available for this compound.