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: 6
Patents: 246.0004 Da
Monoisotopic Mass: 1.7
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]+	247.00768	144.2
[M+Na]+	268.98962	157.1
[M-H]-	244.99312	148.5
[M+NH4]+	264.03422	164.9
[M+K]+	284.96356	147.2
[M+H-H2O]+	228.99766	143.5
[M+HCOO]-	290.99860	164.6
[M+CH3COO]-	305.01425	189.4
[M+Na-2H]-	266.97507	149.2
[M]+	245.99985	166.1
[M]-	246.00095	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe