CID 121555

1939-79-3

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]+ 259.073176 153.8
[M+Na]+ 281.055118 161.2
[M-H]- 257.058624 154.8
[M+NH4]+ 276.099723 170.4
[M+K]+ 297.029058 157.5
[M+H-H2O]+ 241.063160 149.1
[M+HCOO]- 303.064101 169.0
[M+CH3COO]- 317.079751 190.4
[M+Na-2H]- 279.040566 155.3
[M]+ 258.06535142 157.7
[M]- 258.06644858 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.