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: 16
Patents: 260.01605 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.02333	154.5
[M+Na]+	283.00527	156.4
[M+NH4]+	278.04987	157.5
[M+K]+	298.97921	158.7
[M-H]-	259.00877	152.6
[M+Na-2H]-	280.99072	154.8
[M]+	260.01550	152.8
[M]-	260.01660	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe