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]+ 281.987256 153.3
[M+Na]+ 303.969198 164.8
[M-H]- 279.972704 160.7
[M+NH4]+ 299.013803 171.4
[M+K]+ 319.943138 149.9
[M+H-H2O]+ 263.977240 155.7
[M+HCOO]- 325.978181 175.9
[M+CH3COO]- 339.993831 189.1
[M+Na-2H]- 301.954646 161.8
[M]+ 280.97943142 171.6
[M]- 280.98052858 171.6
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.