CID 136379390

1h-pyrazole, 1-acetyl-5-(3-bromophenyl)-4,5-dihydro-3-(4-hydroxyphenyl)-

Structural Information

Molecular Formula
C17H15BrN2O2
SMILES
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C17H15BrN2O2/c1-11(21)20-17(13-3-2-4-14(18)9-13)10-16(19-20)12-5-7-15(22)8-6-12/h2-9,17,22H,10H2,1H3
InChIKey
UTQCDIWCHLPXBL-UHFFFAOYSA-N
Compound name
1-[3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.03168 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03896 175.8
[M+Na]+ 381.02090 186.9
[M-H]- 357.02440 184.7
[M+NH4]+ 376.06550 190.9
[M+K]+ 396.99484 174.4
[M+H-H2O]+ 341.02894 173.7
[M+HCOO]- 403.02988 193.1
[M+CH3COO]- 417.04553 188.4
[M+Na-2H]- 379.00635 177.5
[M]+ 358.03113 193.6
[M]- 358.03223 193.6
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

No patent data available for this compound.