CID 83911680

3-bromo-5-cyclopropyl-1,2-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
C1CC1C2=C(C(=NO2)Br)C(=O)O
InChI
InChI=1S/C7H6BrNO3/c8-6-4(7(10)11)5(12-9-6)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKey
KPASSSMHUJGVEF-UHFFFAOYSA-N
Compound name
3-bromo-5-cyclopropyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.95311 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.960386 141.6
[M+Na]+ 253.942328 156.1
[M-H]- 229.945834 150.4
[M+NH4]+ 248.986933 157.5
[M+K]+ 269.916268 145.7
[M+H-H2O]+ 213.950370 141.2
[M+HCOO]- 275.951311 161.5
[M+CH3COO]- 289.966961 186.0
[M+Na-2H]- 251.927776 147.5
[M]+ 230.95256142 163.2
[M]- 230.95365858 163.2
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.