CID 5065743

(5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl)(4-bromophenyl)methanone

Structural Information

Molecular Formula
C16H11BrFN3O
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N)Br
InChI
InChI=1S/C16H11BrFN3O/c17-11-3-1-10(2-4-11)15(22)14-9-20-21(16(14)19)13-7-5-12(18)6-8-13/h1-9H,19H2
InChIKey
HOWCMUDYEMUEJN-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.00696 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.01424 174.4
[M+Na]+ 381.99618 186.5
[M-H]- 357.99968 183.2
[M+NH4]+ 377.04078 189.5
[M+K]+ 397.97012 173.1
[M+H-H2O]+ 342.00422 170.8
[M+HCOO]- 404.00516 193.9
[M+CH3COO]- 418.02081 187.2
[M+Na-2H]- 379.98163 176.8
[M]+ 359.00641 191.2
[M]- 359.00751 191.2
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.