CID 3061181

10-((5-(3,4-dichlorophenyl)-4,5-dihydro-3-phenyl-1h-pyrazol-1-yl)acetyl)-10h-phenothiazine

Structural Information

Molecular Formula
C29H21Cl2N3OS
SMILES
C1C(N(N=C1C2=CC=CC=C2)CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC(=C(C=C6)Cl)Cl
InChI
InChI=1S/C29H21Cl2N3OS/c30-21-15-14-20(16-22(21)31)26-17-23(19-8-2-1-3-9-19)32-33(26)18-29(35)34-24-10-4-6-12-27(24)36-28-13-7-5-11-25(28)34/h1-16,26H,17-18H2
InChIKey
YTKBOHOFBGPGMT-UHFFFAOYSA-N
Compound name
2-[3-(3,4-dichlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.07825 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.08553 223.8
[M+Na]+ 552.06747 233.3
[M-H]- 528.07097 233.0
[M+NH4]+ 547.11207 230.6
[M+K]+ 568.04141 223.3
[M+H-H2O]+ 512.07551 212.1
[M+HCOO]- 574.07645 224.0
[M+CH3COO]- 588.09210 230.2
[M+Na-2H]- 550.05292 220.8
[M]+ 529.07770 228.0
[M]- 529.07880 228.0
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.