CID 846918

333444-53-4

Structural Information

Molecular Formula

C₁₂H₁₁Cl₂N₃O₂

SMILES

CC1=C(C(=NN1CC2=CC(=C(C=C2)Cl)Cl)C)[N+](=O)[O-]

InChI

InChI=1S/C12H11Cl2N3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-3-4-10(13)11(14)5-9/h3-5H,6H2,1-2H3

InChIKey

FZTQKTRYQFCZHU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.02283 Da
Monoisotopic Mass: 3.7
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]+	300.030106	166.2
[M+Na]+	322.012048	176.6
[M-H]-	298.015554	170.1
[M+NH4]+	317.056653	181.4
[M+K]+	337.985988	167.0
[M+H-H2O]+	282.020090	163.8
[M+HCOO]-	344.021031	180.1
[M+CH3COO]-	358.036681	196.7
[M+Na-2H]-	319.997496	168.9
[M]+	299.02228142	169.6
[M]-	299.02337858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.