CID 177798233

4-bromo-1-(prop-2-yn-1-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H5BrN2O2
SMILES
C#CCN1C=C(C(=N1)C(=O)O)Br
InChI
InChI=1S/C7H5BrN2O2/c1-2-3-10-4-5(8)6(9-10)7(11)12/h1,4H,3H2,(H,11,12)
InChIKey
COMKNWRSUYRPHF-UHFFFAOYSA-N
Compound name
4-bromo-1-prop-2-ynylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.95345 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.960726 134.5
[M+Na]+ 250.942668 148.9
[M-H]- 226.946174 134.7
[M+NH4]+ 245.987273 152.4
[M+K]+ 266.916608 137.7
[M+H-H2O]+ 210.950710 127.4
[M+HCOO]- 272.951651 150.5
[M+CH3COO]- 286.967301 191.2
[M+Na-2H]- 248.928116 138.8
[M]+ 227.95290142 146.4
[M]- 227.95399858 146.4
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.