CID 4071364

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

Structural Information

Molecular Formula
C16H12BrN3O
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C16H12BrN3O/c17-12-8-6-11(7-9-12)15(21)14-10-19-20(16(14)18)13-4-2-1-3-5-13/h1-10H,18H2
InChIKey
MZSMYXDQQXFWEF-UHFFFAOYSA-N
Compound name
(5-amino-1-phenylpyrazol-4-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.01636 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02364 170.3
[M+Na]+ 364.00558 181.5
[M-H]- 340.00908 180.0
[M+NH4]+ 359.05018 185.9
[M+K]+ 379.97952 168.7
[M+H-H2O]+ 324.01362 167.5
[M+HCOO]- 386.01456 190.9
[M+CH3COO]- 400.03021 183.5
[M+Na-2H]- 361.99103 174.1
[M]+ 341.01581 187.7
[M]- 341.01691 187.7
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.