CID 3061179

78807-66-6

Structural Information

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

506.14127 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.148546 218.4
[M+Na]+ 529.130488 222.2
[M-H]- 505.133994 228.0
[M+NH4]+ 524.175093 222.4
[M+K]+ 545.104428 210.2
[M+H-H2O]+ 489.138530 209.9
[M+HCOO]- 551.139471 228.4
[M+CH3COO]- 565.155121 234.8
[M+Na-2H]- 527.115936 220.5
[M]+ 506.14072142 215.9
[M]- 506.14181858 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.