CID 4598824

(5-amino-1-(4-bromophenyl)-1h-pyrazol-4-yl)(2-bromophenyl)methanone

Structural Information

Molecular Formula
C16H11Br2N3O
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Br)N)Br
InChI
InChI=1S/C16H11Br2N3O/c17-10-5-7-11(8-6-10)21-16(19)13(9-20-21)15(22)12-3-1-2-4-14(12)18/h1-9H,19H2
InChIKey
AYXXEDWZUKRNAN-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-(2-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.92688 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.93416 170.3
[M+Na]+ 441.91610 180.6
[M-H]- 417.91960 179.9
[M+NH4]+ 436.96070 184.3
[M+K]+ 457.89004 164.7
[M+H-H2O]+ 401.92414 176.5
[M+HCOO]- 463.92508 185.6
[M+CH3COO]- 477.94073 182.5
[M+Na-2H]- 439.90155 173.6
[M]+ 418.92633 203.5
[M]- 418.92743 203.5
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.