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]+ 281.97603 152.7
[M+Na]+ 303.95797 165.5
[M-H]- 279.96147 161.0
[M+NH4]+ 299.00257 171.2
[M+K]+ 319.93191 155.6
[M+H-H2O]+ 263.96601 152.4
[M+HCOO]- 325.96695 172.6
[M+CH3COO]- 339.98260 192.5
[M+Na-2H]- 301.94342 157.8
[M]+ 280.96820 173.5
[M]- 280.96930 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.