CID 846908

1-(4-chlorobenzyl)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C10H8ClN3O2
SMILES
C1=CC(=CC=C1CN2C=C(C=N2)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H8ClN3O2/c11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16/h1-5,7H,6H2
InChIKey
QOQFIHRRAOBNEO-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.0305 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.037776 149.2
[M+Na]+ 260.019718 158.0
[M-H]- 236.023224 153.5
[M+NH4]+ 255.064323 165.8
[M+K]+ 275.993658 149.8
[M+H-H2O]+ 220.027760 146.0
[M+HCOO]- 282.028701 169.3
[M+CH3COO]- 296.044351 182.8
[M+Na-2H]- 258.005166 156.1
[M]+ 237.02995142 149.9
[M]- 237.03104858 149.9
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.