CID 127018736

1-(5-bromopyridin-3-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H6BrN3O2
SMILES
C1=CN(N=C1C(=O)O)C2=CC(=CN=C2)Br
InChI
InChI=1S/C9H6BrN3O2/c10-6-3-7(5-11-4-6)13-2-1-8(12-13)9(14)15/h1-5H,(H,14,15)
InChIKey
QSIHIAXCSMCZLO-UHFFFAOYSA-N
Compound name
1-(5-bromo-3-pyridinyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.96432 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.971596 145.8
[M+Na]+ 289.953538 158.6
[M-H]- 265.957044 150.9
[M+NH4]+ 284.998143 163.2
[M+K]+ 305.927478 147.5
[M+H-H2O]+ 249.961580 144.3
[M+HCOO]- 311.962521 164.7
[M+CH3COO]- 325.978171 189.0
[M+Na-2H]- 287.938986 152.1
[M]+ 266.96377142 164.6
[M]- 266.96486858 164.6
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.