CID 33778018

1092301-44-4

Structural Information

Molecular Formula

C₆H₆BrNO₃

SMILES

CC1=NOC(=C1Br)C(=O)OC

InChI

InChI=1S/C6H6BrNO3/c1-3-4(7)5(11-8-3)6(9)10-2/h1-2H3

InChIKey

GKULKMLWCMYFDC-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3-methyl-1,2-oxazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.95311 Da
Monoisotopic Mass: 1.6
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	135.3
[M+Na]+	241.94233	148.9
[M-H]-	217.94583	141.8
[M+NH4]+	236.98693	157.0
[M+K]+	257.91627	140.9
[M+H-H2O]+	201.95037	135.6
[M+HCOO]-	263.95131	156.8
[M+CH3COO]-	277.96696	183.1
[M+Na-2H]-	239.92778	142.2
[M]+	218.95256	157.9
[M]-	218.95366	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe