CID 846915

333311-70-9

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CC1=C(C(=NN1CC2=CC=CC=C2Cl)C)[N+](=O)[O-]

InChI

InChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-5-3-4-6-11(10)13/h3-6H,7H2,1-2H3

InChIKey

PORFQNNWFDJHRV-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 3.1
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]+	266.069076	158.6
[M+Na]+	288.051018	168.4
[M-H]-	264.054524	163.4
[M+NH4]+	283.095623	174.7
[M+K]+	304.024958	159.6
[M+H-H2O]+	248.059060	155.6
[M+HCOO]-	310.060001	178.0
[M+CH3COO]-	324.075651	191.1
[M+Na-2H]-	286.036466	163.1
[M]+	265.06125142	160.8
[M]-	265.06234858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.