CID 11075700

63096-37-7

Structural Information

Molecular Formula
C9H9BrO3
SMILES
COC(=O)[C@H](C1=CC=C(C=C1)Br)O
InChI
InChI=1S/C9H9BrO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,11H,1H3/t8-/m0/s1
InChIKey
RRQIRYOPPDMWPF-QMMMGPOBSA-N
Compound name
methyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

243.97351 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 143.7
[M+Na]+ 266.96273 154.2
[M-H]- 242.96623 148.8
[M+NH4]+ 262.00733 164.0
[M+K]+ 282.93667 144.1
[M+H-H2O]+ 226.97077 143.8
[M+HCOO]- 288.97171 163.1
[M+CH3COO]- 302.98736 186.4
[M+Na-2H]- 264.94818 149.1
[M]+ 243.97296 162.7
[M]- 243.97406 162.7
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.