CID 606054

4-bromo-1-ethyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CCN1C(=C(C=N1)Br)C(=O)O
InChI
InChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKey
QBZXHFRMFOYDSR-UHFFFAOYSA-N
Compound name
4-bromo-2-ethylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

217.96909 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 136.0
[M+Na]+ 240.95831 149.1
[M-H]- 216.96181 139.2
[M+NH4]+ 236.00291 157.0
[M+K]+ 256.93225 138.8
[M+H-H2O]+ 200.96635 135.7
[M+HCOO]- 262.96729 155.5
[M+CH3COO]- 276.98294 182.0
[M+Na-2H]- 238.94376 141.5
[M]+ 217.96854 155.4
[M]- 217.96964 155.4
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

patents stripe