CID 3061191

78807-78-0

Structural Information

Molecular Formula
C29H20Cl3N3OS
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC(=C(C=C6)Cl)Cl
InChI
InChI=1S/C29H20Cl3N3OS/c30-20-12-9-18(10-13-20)23-16-26(19-11-14-21(31)22(32)15-19)34(33-23)17-29(36)35-24-5-1-3-7-27(24)37-28-8-4-2-6-25(28)35/h1-15,26H,16-17H2
InChIKey
KQVPJZJDFHIPCJ-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.03925 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.04653 231.7
[M+Na]+ 586.02847 252.1
[M+NH4]+ 581.07307 240.9
[M+K]+ 602.00241 238.5
[M-H]- 562.03197 240.2
[M+Na-2H]- 584.01392 240.9
[M]+ 563.03870 238.8
[M]- 563.03980 238.8
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.