CID 4420801

512809-13-1

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CCOC(=O)CN1C(=C(C=N1)Br)C
InChI
InChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-11-6(2)7(9)4-10-11/h4H,3,5H2,1-2H3
InChIKey
WKLQKQJGKPYCOY-UHFFFAOYSA-N
Compound name
ethyl 2-(4-bromo-5-methylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

246.0004 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.007676 144.2
[M+Na]+ 268.989618 157.1
[M-H]- 244.993124 148.5
[M+NH4]+ 264.034223 164.9
[M+K]+ 284.963558 147.2
[M+H-H2O]+ 228.997660 143.5
[M+HCOO]- 290.998601 164.6
[M+CH3COO]- 305.014251 189.4
[M+Na-2H]- 266.975066 149.2
[M]+ 245.99985142 166.1
[M]- 246.00094858 166.1
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