CID 2778421

175137-54-9

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CCOC(=O)CN1C(=C(C(=N1)C)Br)C
InChI
InChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
InChIKey
YWDSLMPDMFFYNV-UHFFFAOYSA-N
Compound name
ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

260.01605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02333 148.1
[M+Na]+ 283.00527 161.4
[M-H]- 259.00877 152.6
[M+NH4]+ 278.04987 168.6
[M+K]+ 298.97921 151.2
[M+H-H2O]+ 243.01331 147.4
[M+HCOO]- 305.01425 168.1
[M+CH3COO]- 319.02990 193.3
[M+Na-2H]- 280.99072 152.0
[M]+ 260.01550 170.6
[M]- 260.01660 170.6
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