CID 66918891

1258452-60-6

Structural Information

Molecular Formula

C₈H₁₁BrN₂O

SMILES

CC1(COC1)CN2C=C(C=N2)Br

InChI

InChI=1S/C8H11BrN2O/c1-8(5-12-6-8)4-11-3-7(9)2-10-11/h2-3H,4-6H2,1H3

InChIKey

VORVZBFZCQOHQZ-UHFFFAOYSA-N

Compound name

4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 230.00548 Da
Monoisotopic Mass: 1.1
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]+	231.01276	129.6
[M+Na]+	252.99470	140.8
[M-H]-	228.99820	137.2
[M+NH4]+	248.03930	145.3
[M+K]+	268.96864	135.1
[M+H-H2O]+	213.00274	125.8
[M+HCOO]-	275.00368	148.5
[M+CH3COO]-	289.01933	188.1
[M+Na-2H]-	250.98015	138.5
[M]+	230.00493	157.1
[M]-	230.00603	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe