CID 389697

Nsc686241

Structural Information

Molecular Formula
C30H23ClN4O2S
SMILES
C1C(N(N=C1N2C3=CC=CC=C3SC4=CC=CC=C42)C(=O)CC(=O)NC5=CC=CC=C5Cl)C6=CC=CC=C6
InChI
InChI=1S/C30H23ClN4O2S/c31-21-12-4-5-13-22(21)32-29(36)19-30(37)35-25(20-10-2-1-3-11-20)18-28(33-35)34-23-14-6-8-16-26(23)38-27-17-9-7-15-24(27)34/h1-17,25H,18-19H2,(H,32,36)
InChIKey
MQZBGWBGBNRQDE-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-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

538.12305 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.13033 225.0
[M+Na]+ 561.11227 231.7
[M-H]- 537.11577 234.6
[M+NH4]+ 556.15687 230.0
[M+K]+ 577.08621 222.7
[M+H-H2O]+ 521.12031 213.3
[M+HCOO]- 583.12125 230.2
[M+CH3COO]- 597.13690 230.8
[M+Na-2H]- 559.09772 223.9
[M]+ 538.12250 227.3
[M]- 538.12360 227.3
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.