CID 63630

83408-72-4

Structural Information

Molecular Formula
C36H24ClN5O2S
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
InChI
InChI=1S/C36H24ClN5O2S/c37-26-14-10-24(11-15-26)22-38-27-16-12-25(13-17-27)34-40-32-9-5-4-8-31(32)35(44)42(34)30-20-18-29(19-21-30)41-33(43)23-45-36(41)39-28-6-2-1-3-7-28/h1-22H,23H2
InChIKey
LJNPBITXMLYXIH-UHFFFAOYSA-N
Compound name
3-[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

625.1339 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.14118 253.6
[M+Na]+ 648.12312 262.1
[M-H]- 624.12662 270.3
[M+NH4]+ 643.16772 254.4
[M+K]+ 664.09706 251.2
[M+H-H2O]+ 608.13116 237.9
[M+HCOO]- 670.13210 264.6
[M+CH3COO]- 684.14775 258.9
[M+Na-2H]- 646.10857 251.5
[M]+ 625.13335 256.7
[M]- 625.13445 256.7
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.