CID 96714

94230-83-8

Structural Information

Molecular Formula

C₆H₉BrN₂O

SMILES

CC1=C(C(=NN1CO)C)Br

InChI

InChI=1S/C6H9BrN2O/c1-4-6(7)5(2)9(3-10)8-4/h10H,3H2,1-2H3

InChIKey

ZPUHCXLBXSSWLL-UHFFFAOYSA-N

Compound name

(4-bromo-3,5-dimethylpyrazol-1-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 203.98982 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]+	204.99710	133.9
[M+Na]+	226.97904	148.1
[M-H]-	202.98254	137.4
[M+NH4]+	222.02364	156.0
[M+K]+	242.95298	137.4
[M+H-H2O]+	186.98708	134.0
[M+HCOO]-	248.98802	154.1
[M+CH3COO]-	263.00367	181.2
[M+Na-2H]-	224.96449	139.9
[M]+	203.98927	153.7
[M]-	203.99037	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe