CID 3061184

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

Structural Information

Molecular Formula
C29H21N5O5S
SMILES
C1C(N(N=C1C2=CC=C(C=C2)[N+](=O)[O-])CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C29H21N5O5S/c35-29(32-24-5-1-3-7-27(24)40-28-8-4-2-6-25(28)32)18-31-26(20-11-15-22(16-12-20)34(38)39)17-23(30-31)19-9-13-21(14-10-19)33(36)37/h1-16,26H,17-18H2
InChIKey
SDJKQGNIQBEKCR-UHFFFAOYSA-N
Compound name
2-[3,5-bis(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.12634 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.13362 226.1
[M+Na]+ 574.11556 226.1
[M-H]- 550.11906 235.2
[M+NH4]+ 569.16016 226.4
[M+K]+ 590.08950 211.5
[M+H-H2O]+ 534.12360 221.1
[M+HCOO]- 596.12454 235.6
[M+CH3COO]- 610.14019 237.4
[M+Na-2H]- 572.10101 231.0
[M]+ 551.12579 221.2
[M]- 551.12689 221.2
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.