CID 389696

Nsc686240

Structural Information

Molecular Formula
C31H26N4O3S
SMILES
COC1=CC=CC=C1NC(=O)CC(=O)N2C(CC(=N2)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C31H26N4O3S/c1-38-26-16-8-5-13-22(26)32-30(36)20-31(37)35-25(21-11-3-2-4-12-21)19-29(33-35)34-23-14-6-9-17-27(23)39-28-18-10-7-15-24(28)34/h2-18,25H,19-20H2,1H3,(H,32,36)
InChIKey
UDSJBKMIQIVQFY-UHFFFAOYSA-N
Compound name
N-(2-methoxyphenyl)-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

534.17255 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.17983 226.0
[M+Na]+ 557.16177 231.1
[M-H]- 533.16527 235.6
[M+NH4]+ 552.20637 230.0
[M+K]+ 573.13571 223.5
[M+H-H2O]+ 517.16981 213.8
[M+HCOO]- 579.17075 235.4
[M+CH3COO]- 593.18640 231.4
[M+Na-2H]- 555.14722 225.2
[M]+ 534.17200 227.2
[M]- 534.17310 227.2
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.