CID 846918

1-(3,4-dichlorobenzyl)-3,5-dimethyl-4-nitro-1h-pyrazole

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03011 162.2
[M+Na]+ 322.01205 178.5
[M+NH4]+ 317.05665 170.2
[M+K]+ 337.98599 174.8
[M-H]- 298.01555 166.1
[M+Na-2H]- 319.99750 169.1
[M]+ 299.02228 166.2
[M]- 299.02338 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.