CID 846910

1-(2-chloro-6-fluorobenzyl)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C10H7ClFN3O2
SMILES
C1=CC(=C(C(=C1)Cl)CN2C=C(C=N2)[N+](=O)[O-])F
InChI
InChI=1S/C10H7ClFN3O2/c11-9-2-1-3-10(12)8(9)6-14-5-7(4-13-14)15(16)17/h1-5H,6H2
InChIKey
AEWOERYNXQSNFO-UHFFFAOYSA-N
Compound name
1-[(2-chloro-6-fluorophenyl)methyl]-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.02109 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02837 150.8
[M+Na]+ 278.01031 160.5
[M-H]- 254.01381 154.0
[M+NH4]+ 273.05491 166.9
[M+K]+ 293.98425 151.8
[M+H-H2O]+ 238.01835 146.9
[M+HCOO]- 300.01929 169.8
[M+CH3COO]- 314.03494 186.6
[M+Na-2H]- 275.99576 156.5
[M]+ 255.02054 150.9
[M]- 255.02164 150.9
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.