CID 3061189

78807-76-8

Structural Information

Molecular Formula
C29H21ClN4O3S
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6[N+](=O)[O-]
InChI
InChI=1S/C29H21ClN4O3S/c30-20-15-13-19(14-16-20)22-17-26(21-7-1-2-8-23(21)34(36)37)32(31-22)18-29(35)33-24-9-3-5-11-27(24)38-28-12-6-4-10-25(28)33/h1-16,26H,17-18H2
InChIKey
LOZQWNUKZJWQOV-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1023 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.10958 226.2
[M+Na]+ 563.09152 231.0
[M-H]- 539.09502 235.6
[M+NH4]+ 558.13612 229.9
[M+K]+ 579.06546 218.6
[M+H-H2O]+ 523.09956 218.1
[M+HCOO]- 585.10050 231.6
[M+CH3COO]- 599.11615 239.2
[M+Na-2H]- 561.07697 227.0
[M]+ 540.10175 226.6
[M]- 540.10285 226.6
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.