CID 138684045

Nmd670

Structural Information

Molecular Formula
C12H10BrNO4
SMILES
C[C@@H](C(=O)O)OC1=C(C=C(C=C1)Br)C2=NOC=C2
InChI
InChI=1S/C12H10BrNO4/c1-7(12(15)16)18-11-3-2-8(13)6-9(11)10-4-5-17-14-10/h2-7H,1H3,(H,15,16)/t7-/m0/s1
InChIKey
XKXLEZCOELWNMB-ZETCQYMHSA-N
Compound name
(2S)-2-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

310.9793 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.986576 160.6
[M+Na]+ 333.968518 171.5
[M-H]- 309.972024 168.4
[M+NH4]+ 329.013123 177.3
[M+K]+ 349.942458 162.4
[M+H-H2O]+ 293.976560 159.7
[M+HCOO]- 355.977501 179.3
[M+CH3COO]- 369.993151 197.0
[M+Na-2H]- 331.953966 164.6
[M]+ 310.97875142 182.0
[M]- 310.97984858 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe