CID 389695

Nsc686239

Structural Information

Molecular Formula
C31H26N4O2S
SMILES
CC1=CC(=CC=C1)NC(=O)CC(=O)N2C(CC(=N2)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C31H26N4O2S/c1-21-10-9-13-23(18-21)32-30(36)20-31(37)35-26(22-11-3-2-4-12-22)19-29(33-35)34-24-14-5-7-16-27(24)38-28-17-8-6-15-25(28)34/h2-18,26H,19-20H2,1H3,(H,32,36)
InChIKey
HDNCLLWLPYXHER-UHFFFAOYSA-N
Compound name
N-(3-methylphenyl)-3-oxo-3-(5-phenothiazin-10-yl-3-phenyl-3,4-dihydropyrazol-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1777 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.18498 223.7
[M+Na]+ 541.16692 229.3
[M-H]- 517.17042 233.3
[M+NH4]+ 536.21152 228.5
[M+K]+ 557.14086 220.8
[M+H-H2O]+ 501.17496 211.6
[M+HCOO]- 563.17590 233.0
[M+CH3COO]- 577.19155 229.4
[M+Na-2H]- 539.15237 222.5
[M]+ 518.17715 223.7
[M]- 518.17825 223.7
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.