CID 5269760

7067-45-0

Structural Information

Molecular Formula
C28H18Cl3N5O3S2
SMILES
CC1=C(N2C=CC=CC2=N1)C(=C3C(N(C(=O)C3=O)C4=NN=C(S4)SCC5=CC=C(C=C5)Cl)C6=CC(=C(C=C6)Cl)Cl)O
InChI
InChI=1S/C28H18Cl3N5O3S2/c1-14-22(35-11-3-2-4-20(35)32-14)24(37)21-23(16-7-10-18(30)19(31)12-16)36(26(39)25(21)38)27-33-34-28(41-27)40-13-15-5-8-17(29)9-6-15/h2-12,23,37H,13H2,1H3
InChIKey
QHTBYHRDNJFFHY-UHFFFAOYSA-N
Compound name
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.99164 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.99892 242.1
[M+Na]+ 663.98086 255.0
[M-H]- 639.98436 253.0
[M+NH4]+ 659.02546 246.3
[M+K]+ 679.95480 247.3
[M+H-H2O]+ 623.98890 235.6
[M+HCOO]- 685.98984 235.5
[M+CH3COO]- 700.00549 248.0
[M+Na-2H]- 661.96631 230.3
[M]+ 640.99109 251.8
[M]- 640.99219 251.8
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.