CID 846917

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

Structural Information

Molecular Formula
C10H7Cl2N3O2
SMILES
C1=CC(=C(C=C1CN2C=C(C=N2)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C10H7Cl2N3O2/c11-9-2-1-7(3-10(9)12)5-14-6-8(4-13-14)15(16)17/h1-4,6H,5H2
InChIKey
PRYDAKMUWSCXRC-UHFFFAOYSA-N
Compound name
1-[(3,4-dichlorophenyl)methyl]-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.99155 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.99883 152.6
[M+Na]+ 293.98077 168.6
[M+NH4]+ 289.02537 160.9
[M+K]+ 309.95471 165.0
[M-H]- 269.98427 156.5
[M+Na-2H]- 291.96622 160.5
[M]+ 270.99100 156.5
[M]- 270.99210 156.5
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

patents stripe