CID 5388460

Nsc636406

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

CC1=N/C(=C\C2=CC=C(C=C2)Br)/C(=O)O1

InChI

InChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-

InChIKey

NNLWNHDQERQKAH-POHAHGRESA-N

Compound name

(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 264.97385 Da
Monoisotopic Mass: 2.6
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]+	265.98113	149.4
[M+Na]+	287.96307	162.6
[M-H]-	263.96657	158.6
[M+NH4]+	283.00767	169.3
[M+K]+	303.93701	152.2
[M+H-H2O]+	247.97111	149.2
[M+HCOO]-	309.97205	170.4
[M+CH3COO]-	323.98770	191.0
[M+Na-2H]-	285.94852	155.2
[M]+	264.97330	169.1
[M]-	264.97440	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe