CID 13371027

95312-27-9

Structural Information

Molecular Formula

C₆H₆BrNO₃

SMILES

COC(=O)C1=NOC(=C1)CBr

InChI

InChI=1S/C6H6BrNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h2H,3H2,1H3

InChIKey

ARDHGTWSZBQZMX-UHFFFAOYSA-N

Compound name

methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 218.95311 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.96039	136.1
[M+Na]+	241.94233	148.8
[M-H]-	217.94583	142.2
[M+NH4]+	236.98693	157.5
[M+K]+	257.91627	140.9
[M+H-H2O]+	201.95037	136.1
[M+HCOO]-	263.95131	157.6
[M+CH3COO]-	277.96696	182.0
[M+Na-2H]-	239.92778	143.5
[M]+	218.95256	158.3
[M]-	218.95366	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe