CID 168451134

Methyl 2-bromo-4-[(1s)-1-hydroxyethyl]benzoate

Structural Information

Molecular Formula
C10H11BrO3
SMILES
C[C@@H](C1=CC(=C(C=C1)C(=O)OC)Br)O
InChI
InChI=1S/C10H11BrO3/c1-6(12)7-3-4-8(9(11)5-7)10(13)14-2/h3-6,12H,1-2H3/t6-/m0/s1
InChIKey
UNBAYQHIUHHOPG-LURJTMIESA-N
Compound name
methyl 2-bromo-4-[(1S)-1-hydroxyethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.98917 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.996446 147.3
[M+Na]+ 280.978388 158.3
[M-H]- 256.981894 152.6
[M+NH4]+ 276.022993 167.4
[M+K]+ 296.952328 148.0
[M+H-H2O]+ 240.986430 147.4
[M+HCOO]- 302.987371 166.4
[M+CH3COO]- 317.003021 190.3
[M+Na-2H]- 278.963836 151.6
[M]+ 257.98862142 167.1
[M]- 257.98971858 167.1
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.