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]+ 271.966536 145.7
[M+Na]+ 293.948478 159.7
[M-H]- 269.951984 152.1
[M+NH4]+ 288.993083 163.6
[M+K]+ 309.922418 150.7
[M+H-H2O]+ 253.956520 144.7
[M+HCOO]- 315.957461 166.3
[M+CH3COO]- 329.973111 188.3
[M+Na-2H]- 291.933926 151.3
[M]+ 270.95871142 168.0
[M]- 270.95980858 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.