CID 3061192

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

Structural Information

Molecular Formula
C29H22ClN3OS
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C29H22ClN3OS/c30-22-16-14-20(15-17-22)23-18-26(21-8-2-1-3-9-21)32(31-23)19-29(34)33-24-10-4-6-12-27(24)35-28-13-7-5-11-25(28)33/h1-17,26H,18-19H2
InChIKey
GIAZKHTXQIYOOU-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.11722 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.12450 218.5
[M+Na]+ 518.10644 227.1
[M-H]- 494.10994 228.2
[M+NH4]+ 513.15104 225.8
[M+K]+ 534.08038 217.1
[M+H-H2O]+ 478.11448 206.5
[M+HCOO]- 540.11542 223.7
[M+CH3COO]- 554.13107 225.3
[M+Na-2H]- 516.09189 216.8
[M]+ 495.11667 220.8
[M]- 495.11777 220.8
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.