CID 688693

(5-bromo-2-hydroxy-phenyl)-(1-phenyl-1h-pyrazol-4-yl)ketone

Structural Information

Molecular Formula
C16H11BrN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C16H11BrN2O2/c17-12-6-7-15(20)14(8-12)16(21)11-9-18-19(10-11)13-4-2-1-3-5-13/h1-10,20H
InChIKey
MPZOVJOEZZCBKJ-UHFFFAOYSA-N
Compound name
(5-bromo-2-hydroxyphenyl)-(1-phenylpyrazol-4-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

342.0004 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.00768 169.5
[M+Na]+ 364.98962 181.0
[M-H]- 340.99312 178.5
[M+NH4]+ 360.03422 185.0
[M+K]+ 380.96356 168.7
[M+H-H2O]+ 324.99766 167.5
[M+HCOO]- 386.99860 188.5
[M+CH3COO]- 401.01425 182.7
[M+Na-2H]- 362.97507 173.4
[M]+ 341.99985 188.0
[M]- 342.00095 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe