CID 61795670

1291275-80-3

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
COC(=O)C1=NNC(=C1Br)C2CC2
InChI
InChI=1S/C8H9BrN2O2/c1-13-8(12)7-5(9)6(10-11-7)4-2-3-4/h4H,2-3H2,1H3,(H,10,11)
InChIKey
GKNCRSJAAPEFAZ-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-cyclopropyl-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.98474 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99202 148.5
[M+Na]+ 266.97396 162.7
[M-H]- 242.97746 155.3
[M+NH4]+ 262.01856 163.9
[M+K]+ 282.94790 150.4
[M+H-H2O]+ 226.98200 147.4
[M+HCOO]- 288.98294 167.8
[M+CH3COO]- 302.99859 188.7
[M+Na-2H]- 264.95941 152.9
[M]+ 243.98419 168.8
[M]- 243.98529 168.8
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.