CID 846909

1-[(4-bromophenyl)methyl]-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C10H8BrN3O2
SMILES
C1=CC(=CC=C1CN2C=C(C=N2)[N+](=O)[O-])Br
InChI
InChI=1S/C10H8BrN3O2/c11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16/h1-5,7H,6H2
InChIKey
SNPMOHPWRHBEFU-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.97998 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.98726 158.7
[M+Na]+ 303.96920 163.0
[M+NH4]+ 299.01380 162.8
[M+K]+ 319.94314 166.1
[M-H]- 279.97270 160.7
[M+Na-2H]- 301.95465 162.6
[M]+ 280.97943 158.6
[M]- 280.98053 158.6
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.