CID 3061188

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

Structural Information

Molecular Formula
C29H22N4O3S
SMILES
C1C(N(N=C1C2=CC=C(C=C2)[N+](=O)[O-])CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C29H22N4O3S/c34-29(32-24-10-4-6-12-27(24)37-28-13-7-5-11-25(28)32)19-31-26(21-8-2-1-3-9-21)18-23(30-31)20-14-16-22(17-15-20)33(35)36/h1-17,26H,18-19H2
InChIKey
JTKXTZGLFJFCPT-UHFFFAOYSA-N
Compound name
2-[5-(4-nitrophenyl)-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

506.14127 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14855 218.4
[M+Na]+ 529.13049 222.2
[M-H]- 505.13399 228.0
[M+NH4]+ 524.17509 222.4
[M+K]+ 545.10443 210.2
[M+H-H2O]+ 489.13853 209.9
[M+HCOO]- 551.13947 228.4
[M+CH3COO]- 565.15512 234.8
[M+Na-2H]- 527.11594 220.5
[M]+ 506.14072 215.9
[M]- 506.14182 215.9
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.