CID 838849

5-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazole acetate

Structural Information

Molecular Formula
C15H11BrN2O
SMILES
C1=CC=C(C=C1)N2C(=CC=N2)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C15H11BrN2O/c16-11-6-7-15(19)13(10-11)14-8-9-17-18(14)12-4-2-1-3-5-12/h1-10,19H
InChIKey
HCGKUKCQPZDMJD-UHFFFAOYSA-N
Compound name
4-bromo-2-(2-phenylpyrazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

314.0055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.01278 163.2
[M+Na]+ 336.99472 175.5
[M-H]- 312.99822 172.3
[M+NH4]+ 332.03932 180.0
[M+K]+ 352.96866 162.8
[M+H-H2O]+ 297.00276 161.4
[M+HCOO]- 359.00370 183.1
[M+CH3COO]- 373.01935 177.1
[M+Na-2H]- 334.98017 168.6
[M]+ 314.00495 181.3
[M]- 314.00605 181.3
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