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 153.3
[M+Na]+ 303.96920 164.8
[M-H]- 279.97270 160.7
[M+NH4]+ 299.01380 171.4
[M+K]+ 319.94314 149.9
[M+H-H2O]+ 263.97724 155.7
[M+HCOO]- 325.97818 175.9
[M+CH3COO]- 339.99383 189.1
[M+Na-2H]- 301.95465 161.8
[M]+ 280.97943 171.6
[M]- 280.98053 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.