CID 7022226

Ethyl 4-bromo-1,3-dimethyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CCOC(=O)C1=C(C(=NN1C)C)Br
InChI
InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
InChIKey
CVIBYCFOGAXTBZ-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

246.0004 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.007676 143.4
[M+Na]+ 268.989618 157.2
[M-H]- 244.993124 148.1
[M+NH4]+ 264.034223 164.5
[M+K]+ 284.963558 147.3
[M+H-H2O]+ 228.997660 142.9
[M+HCOO]- 290.998601 163.8
[M+CH3COO]- 305.014251 190.5
[M+Na-2H]- 266.975066 147.9
[M]+ 245.99985142 165.6
[M]- 246.00094858 165.6
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