CID 12558569

3-bromo-1-methyl-4-nitro-1h-indazole

Structural Information

Molecular Formula

C₈H₆BrN₃O₂

SMILES

CN1C2=C(C(=CC=C2)[N+](=O)[O-])C(=N1)Br

InChI

InChI=1S/C8H6BrN3O2/c1-11-5-3-2-4-6(12(13)14)7(5)8(9)10-11/h2-4H,1H3

InChIKey

BZGXALNCZRULPC-UHFFFAOYSA-N

Compound name

3-bromo-1-methyl-4-nitroindazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.96434 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]+	255.971616	144.5
[M+Na]+	277.953558	158.7
[M-H]-	253.957064	150.6
[M+NH4]+	272.998163	165.2
[M+K]+	293.927498	144.1
[M+H-H2O]+	237.961600	148.0
[M+HCOO]-	299.962541	167.5
[M+CH3COO]-	313.978191	186.0
[M+Na-2H]-	275.939006	154.9
[M]+	254.96379142	165.0
[M]-	254.96488858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe