CID 63923

Brn 4627993

Structural Information

Molecular Formula
C36H23Cl2N5O2S
SMILES
C1C(=O)N(C(=NC2=CC=CC=C2)S1)C3=CC(=C(C=C3)N4C(=NC5=CC=CC=C5C4=O)C6=CC=C(C=C6)N=CC7=CC=C(C=C7)Cl)Cl
InChI
InChI=1S/C36H23Cl2N5O2S/c37-25-14-10-23(11-15-25)21-39-26-16-12-24(13-17-26)34-41-31-9-5-4-8-29(31)35(45)43(34)32-19-18-28(20-30(32)38)42-33(44)22-46-36(42)40-27-6-2-1-3-7-27/h1-21H,22H2
InChIKey
KCXVTKRSAMEXMG-UHFFFAOYSA-N
Compound name
3-[3-chloro-4-[2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-4-oxoquinazolin-3-yl]phenyl]-2-phenylimino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.095 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.10228 259.7
[M+Na]+ 682.08422 269.2
[M-H]- 658.08772 275.8
[M+NH4]+ 677.12882 260.1
[M+K]+ 698.05816 258.5
[M+H-H2O]+ 642.09226 244.2
[M+HCOO]- 704.09320 265.8
[M+CH3COO]- 718.10885 264.5
[M+Na-2H]- 680.06967 256.2
[M]+ 659.09445 265.1
[M]- 659.09555 265.1
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.