CID 53406934

5-(4-bromophenyl)-4-methyl-1,2-oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
CC1=C(ON=C1C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)13-16-10(6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKey
YHBXXLCJEYNPFH-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-methyl-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.976026 152.7
[M+Na]+ 303.957968 165.5
[M-H]- 279.961474 161.0
[M+NH4]+ 299.002573 171.2
[M+K]+ 319.931908 155.6
[M+H-H2O]+ 263.966010 152.4
[M+HCOO]- 325.966951 172.6
[M+CH3COO]- 339.982601 192.5
[M+Na-2H]- 301.943416 157.8
[M]+ 280.96820142 173.5
[M]- 280.96929858 173.5
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.