CID 5388465

Nsc636411

Structural Information

Molecular Formula
C11H8BrNO2
SMILES
CC1=N/C(=C\C2=CC(=CC=C2)Br)/C(=O)O1
InChI
InChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-3-2-4-9(12)5-8/h2-6H,1H3/b10-6-
InChIKey
MAGMQYUAAQTOHK-POHAHGRESA-N
Compound name
(4Z)-4-[(3-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

264.97385 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.