CID 66509449

1354704-46-3

Structural Information

Molecular Formula

C₇H₁₁BrN₂

SMILES

CC1=CC(=NN1C(C)C)Br

InChI

InChI=1S/C7H11BrN2/c1-5(2)10-6(3)4-7(8)9-10/h4-5H,1-3H3

InChIKey

ABBVFXPIASJIAN-UHFFFAOYSA-N

Compound name

3-bromo-5-methyl-1-propan-2-ylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.01056 Da
Monoisotopic Mass: 2.4
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]+	203.017836	135.7
[M+Na]+	224.999778	149.0
[M-H]-	201.003284	140.2
[M+NH4]+	220.044383	158.3
[M+K]+	240.973718	139.0
[M+H-H2O]+	185.007820	135.5
[M+HCOO]-	247.008761	155.9
[M+CH3COO]-	261.024411	184.4
[M+Na-2H]-	222.985226	141.2
[M]+	202.01001142	155.3
[M]-	202.01110858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe