CID 973645

1-benzyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₁₀H₉N₃O₂

SMILES

C1=CC=C(C=C1)CN2C=C(C=N2)[N+](=O)[O-]

InChI

InChI=1S/C10H9N3O2/c14-13(15)10-6-11-12(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2

InChIKey

IYZHZCMFLIKMSN-UHFFFAOYSA-N

Compound name

1-benzyl-4-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 203.06947 Da
Monoisotopic Mass: 1.7
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]+	204.07675	140.6
[M+Na]+	226.05869	154.7
[M+NH4]+	221.10329	148.7
[M+K]+	242.03263	152.5
[M-H]-	202.06219	144.7
[M+Na-2H]-	224.04414	149.2
[M]+	203.06892	143.6
[M]-	203.07002	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe