CID 131449574

3-bromo-1-(propan-2-yl)-1h-pyrazole-5-carboxylicacid

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CC(C)N1C(=CC(=N1)Br)C(=O)O
InChI
InChI=1S/C7H9BrN2O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4H,1-2H3,(H,11,12)
InChIKey
YRCCVKUWOAFYRG-UHFFFAOYSA-N
Compound name
5-bromo-2-propan-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99202 140.9
[M+Na]+ 254.97396 153.4
[M-H]- 230.97746 144.1
[M+NH4]+ 250.01856 161.3
[M+K]+ 270.94790 143.2
[M+H-H2O]+ 214.98200 140.5
[M+HCOO]- 276.98294 159.2
[M+CH3COO]- 290.99859 185.7
[M+Na-2H]- 252.95941 144.8
[M]+ 231.98419 160.1
[M]- 231.98529 160.1
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.