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 166.2
[M+Na]+ 322.01205 176.6
[M-H]- 298.01555 170.1
[M+NH4]+ 317.05665 181.4
[M+K]+ 337.98599 167.0
[M+H-H2O]+ 282.02009 163.8
[M+HCOO]- 344.02103 180.1
[M+CH3COO]- 358.03668 196.7
[M+Na-2H]- 319.99750 168.9
[M]+ 299.02228 169.6
[M]- 299.02338 169.6
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.