CID 81290

1-methyl-6-nitro-1h-indazole

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

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

InChI

InChI=1S/C8H7N3O2/c1-10-8-4-7(11(12)13)3-2-6(8)5-9-10/h2-5H,1H3

InChIKey

TUWHJYXETJCCPJ-UHFFFAOYSA-N

Compound name

1-methyl-6-nitroindazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 121
Patents: 177.05383 Da
Monoisotopic Mass: 2.0
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]+	178.06111	131.9
[M+Na]+	200.04305	142.5
[M-H]-	176.04655	135.1
[M+NH4]+	195.08765	151.8
[M+K]+	216.01699	136.1
[M+H-H2O]+	160.05109	129.7
[M+HCOO]-	222.05203	157.4
[M+CH3COO]-	236.06768	174.5
[M+Na-2H]-	198.02850	142.4
[M]+	177.05328	132.9
[M]-	177.05438	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe