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]+ 238.03778 146.3
[M+Na]+ 260.01972 161.6
[M+NH4]+ 255.06432 154.6
[M+K]+ 275.99366 158.7
[M-H]- 236.02322 150.4
[M+Na-2H]- 258.00517 154.7
[M]+ 237.02995 149.8
[M]- 237.03105 149.8
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.