CID 23005558

5-[(4-bromo-1h-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C8H6BrN3O3
SMILES
C1=C(ON=C1C(=O)O)CN2C=C(C=N2)Br
InChI
InChI=1S/C8H6BrN3O3/c9-5-2-10-12(3-5)4-6-1-7(8(13)14)11-15-6/h1-3H,4H2,(H,13,14)
InChIKey
ADAYXFJAXAIJRF-UHFFFAOYSA-N
Compound name
5-[(4-bromopyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.95926 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.96654 145.7
[M+Na]+ 293.94848 159.7
[M-H]- 269.95198 152.1
[M+NH4]+ 288.99308 163.6
[M+K]+ 309.92242 150.7
[M+H-H2O]+ 253.95652 144.7
[M+HCOO]- 315.95746 166.3
[M+CH3COO]- 329.97311 188.3
[M+Na-2H]- 291.93393 151.3
[M]+ 270.95871 168.0
[M]- 270.95981 168.0
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.