CID 973651

957310-67-7

Structural Information

Molecular Formula

C₁₀H₈ClN₃O₂

SMILES

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

InChI

InChI=1S/C10H8ClN3O2/c11-9-4-2-1-3-8(9)7-13-6-5-10(12-13)14(15)16/h1-6H,7H2

InChIKey

MTLHJADQYGMFGC-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]-3-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 237.0305 Da
Monoisotopic Mass: 2.6
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]+	238.03778	146.3
[M+Na]+	260.01972	161.6
[M+NH4]+	255.06432	154.6
[M+K]+	275.99366	158.7
[M-H]-	236.02322	150.4
[M+Na-2H]-	258.00517	154.7
[M]+	237.02995	149.8
[M]-	237.03105	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe