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

30
Patents

229.96909 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.97637 143.5
[M+Na]+ 252.95831 157.7
[M-H]- 228.96181 149.2
[M+NH4]+ 248.00291 158.7
[M+K]+ 268.93225 144.6
[M+H-H2O]+ 212.96635 142.8
[M+HCOO]- 274.96729 161.8
[M+CH3COO]- 288.98294 184.4
[M+Na-2H]- 250.94376 148.1
[M]+ 229.96854 161.9
[M]- 229.96964 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