CID 45792525

4-bromo-3-cyclopropyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H7BrN2O2
SMILES
C1CC1C2=C(C(=NN2)C(=O)O)Br
InChI
InChI=1S/C7H7BrN2O2/c8-4-5(3-1-2-3)9-10-6(4)7(11)12/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKey
AIIBDINTMMYKKB-UHFFFAOYSA-N
Compound name
4-bromo-5-cyclopropyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

229.96909 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.976366 143.5
[M+Na]+ 252.958308 157.7
[M-H]- 228.961814 149.2
[M+NH4]+ 248.002913 158.7
[M+K]+ 268.932248 144.6
[M+H-H2O]+ 212.966350 142.8
[M+HCOO]- 274.967291 161.8
[M+CH3COO]- 288.982941 184.4
[M+Na-2H]- 250.943756 148.1
[M]+ 229.96854142 161.9
[M]- 229.96963858 161.9
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