CID 155820148

2567489-00-1

Structural Information

Molecular Formula
C9H8BrClO3
SMILES
COC(=O)[C@H](C1=C(C=C(C=C1)Cl)Br)O
InChI
InChI=1S/C9H8BrClO3/c1-14-9(13)8(12)6-3-2-5(11)4-7(6)10/h2-4,8,12H,1H3/t8-/m0/s1
InChIKey
IONCLNPDYMCKNA-QMMMGPOBSA-N
Compound name
methyl (2S)-2-(2-bromo-4-chlorophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.93454 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.941816 146.5
[M+Na]+ 300.923758 159.0
[M-H]- 276.927264 152.0
[M+NH4]+ 295.968363 166.8
[M+K]+ 316.897698 146.9
[M+H-H2O]+ 260.931800 147.8
[M+HCOO]- 322.932741 161.7
[M+CH3COO]- 336.948391 191.0
[M+Na-2H]- 298.909206 151.3
[M]+ 277.93399142 167.9
[M]- 277.93508858 167.9
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

No patent data available for this compound.