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]+ 278.94182 146.5
[M+Na]+ 300.92376 159.0
[M-H]- 276.92726 152.0
[M+NH4]+ 295.96836 166.8
[M+K]+ 316.89770 146.9
[M+H-H2O]+ 260.93180 147.8
[M+HCOO]- 322.93274 161.7
[M+CH3COO]- 336.94839 191.0
[M+Na-2H]- 298.90921 151.3
[M]+ 277.93399 167.9
[M]- 277.93509 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.