CID 9588897

151921-11-8

Structural Information

Molecular Formula
C24H21ClN6O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)/N=C/C4=CC=CC=C4Cl
InChI
InChI=1S/C24H21ClN6O4S/c1-15-22(23(35)31(28(15)2)17-9-4-3-5-10-17)26-14-21(34)29-19(32)12-20(33)30(24(29)36)27-13-16-8-6-7-11-18(16)25/h3-11,13,26H,12,14H2,1-2H3/b27-13+
InChIKey
PQKBRZZDQFCGCV-UVHMKAGCSA-N
Compound name
1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.10333 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.11061 223.2
[M+Na]+ 547.09255 236.5
[M+NH4]+ 542.13715 226.3
[M+K]+ 563.06649 229.6
[M-H]- 523.09605 228.0
[M+Na-2H]- 545.07800 229.1
[M]+ 524.10278 226.7
[M]- 524.10388 226.7
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.