CID 4071364

618091-10-4

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]+ 342.023636 170.3
[M+Na]+ 364.005578 181.5
[M-H]- 340.009084 180.0
[M+NH4]+ 359.050183 185.9
[M+K]+ 379.979518 168.7
[M+H-H2O]+ 324.013620 167.5
[M+HCOO]- 386.014561 190.9
[M+CH3COO]- 400.030211 183.5
[M+Na-2H]- 361.991026 174.1
[M]+ 341.01581142 187.7
[M]- 341.01690858 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.