CID 58977158

2054953-81-8

Structural Information

Molecular Formula

C₆H₈BrN₃O₂

SMILES

CC(C)N1C=C(C(=N1)Br)[N+](=O)[O-]

InChI

InChI=1S/C6H8BrN3O2/c1-4(2)9-3-5(10(11)12)6(7)8-9/h3-4H,1-2H3

InChIKey

ZJGIGXSCPAFDNS-UHFFFAOYSA-N

Compound name

3-bromo-4-nitro-1-propan-2-ylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.98 Da
Monoisotopic Mass: 1.8
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]+	233.98728	147.5
[M+Na]+	255.96922	149.7
[M+NH4]+	251.01382	151.0
[M+K]+	271.94316	154.7
[M-H]-	231.97272	147.0
[M+Na-2H]-	253.95467	148.4
[M]+	232.97945	146.2
[M]-	232.98055	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe