CID 4640410

1024120-52-2

Structural Information

Molecular Formula

C₇H₁₁BrN₂O

SMILES

CCOC(C)N1C=C(C=N1)Br

InChI

InChI=1S/C7H11BrN2O/c1-3-11-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3

InChIKey

DZXRSNUJYPTUFF-UHFFFAOYSA-N

Compound name

4-bromo-1-(1-ethoxyethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 218.00548 Da
Monoisotopic Mass: 1.6
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]+	219.01276	139.1
[M+Na]+	240.99470	151.3
[M-H]-	216.99820	143.1
[M+NH4]+	236.03930	160.7
[M+K]+	256.96864	141.9
[M+H-H2O]+	201.00274	138.3
[M+HCOO]-	263.00368	159.4
[M+CH3COO]-	277.01933	185.2
[M+Na-2H]-	238.98015	145.2
[M]+	218.00493	159.7
[M]-	218.00603	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe