CID 3073736

151921-15-2

Structural Information

Molecular Formula
C26H22Cl2N6O5S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)N4C(C(C4=O)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C26H22Cl2N6O5S/c1-14-22(25(39)32(30(14)2)15-8-4-3-5-9-15)29-13-20(37)31-18(35)12-19(36)33(26(31)40)34-23(21(28)24(34)38)16-10-6-7-11-17(16)27/h3-11,21,23,29H,12-13H2,1-2H3
InChIKey
MOQDHAHKRSLEAT-UHFFFAOYSA-N
Compound name
1-[3-chloro-2-(2-chlorophenyl)-4-oxoazetidin-1-yl]-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

600.07495 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.08223 232.8
[M+Na]+ 623.06417 240.3
[M-H]- 599.06767 241.1
[M+NH4]+ 618.10877 226.3
[M+K]+ 639.03811 235.4
[M+H-H2O]+ 583.07221 215.9
[M+HCOO]- 645.07315 231.0
[M+CH3COO]- 659.08880 260.1
[M+Na-2H]- 621.04962 222.2
[M]+ 600.07440 246.0
[M]- 600.07550 246.0
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.