CID 3000672

Nsc636341

Structural Information

Molecular Formula
C12H10BrNO3
SMILES
CCO/C=C\1/C(=O)OC(=N1)C2=CC=CC=C2Br
InChI
InChI=1S/C12H10BrNO3/c1-2-16-7-10-12(15)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,2H2,1H3/b10-7-
InChIKey
GLGPMKCVVGWJSE-YFHOEESVSA-N
Compound name
(4Z)-2-(2-bromophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.9844 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.99168 156.6
[M+Na]+ 317.97362 169.2
[M-H]- 293.97712 165.6
[M+NH4]+ 313.01822 175.2
[M+K]+ 333.94756 159.1
[M+H-H2O]+ 277.98166 156.0
[M+HCOO]- 339.98260 177.4
[M+CH3COO]- 353.99825 195.7
[M+Na-2H]- 315.95907 161.9
[M]+ 294.98385 177.9
[M]- 294.98495 177.9
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.