CID 3055219

Brn 0668372

Structural Information

Molecular Formula
C18H18N2O
SMILES
C[C@@H]1[C@H](N(N=C1C2=CC=CC=C2)C(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C18H18N2O/c1-13-17(15-9-5-3-6-10-15)19-20(14(2)21)18(13)16-11-7-4-8-12-16/h3-13,18H,1-2H3/t13-,18-/m0/s1
InChIKey
FQOXHZBQPLKTMM-UGSOOPFHSA-N
Compound name
1-[(3S,4R)-4-methyl-3,5-diphenyl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1419 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.149176 165.9
[M+Na]+ 301.131118 173.9
[M-H]- 277.134624 173.4
[M+NH4]+ 296.175723 180.9
[M+K]+ 317.105058 168.8
[M+H-H2O]+ 261.139160 156.4
[M+HCOO]- 323.140101 186.5
[M+CH3COO]- 337.155751 177.5
[M+Na-2H]- 299.116566 167.1
[M]+ 278.14135142 165.4
[M]- 278.14244858 165.4
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.