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]+ 279.14918 165.9
[M+Na]+ 301.13112 173.9
[M-H]- 277.13462 173.4
[M+NH4]+ 296.17572 180.9
[M+K]+ 317.10506 168.8
[M+H-H2O]+ 261.13916 156.4
[M+HCOO]- 323.14010 186.5
[M+CH3COO]- 337.15575 177.5
[M+Na-2H]- 299.11657 167.1
[M]+ 278.14135 165.4
[M]- 278.14245 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.