CID 3068381

Brn 4621481

Structural Information

Molecular Formula
C36H25N5O2S
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=CC=C7
InChI
InChI=1S/C36H25N5O2S/c42-33-24-44-36(38-28-11-5-2-6-12-28)40(33)29-19-21-30(22-20-29)41-34(39-32-14-8-7-13-31(32)35(41)43)26-15-17-27(18-16-26)37-23-25-9-3-1-4-10-25/h1-23H,24H2
InChIKey
LDOVJMHXPNWTMH-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-(benzylideneamino)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

591.1729 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.18018 244.9
[M+Na]+ 614.16212 252.1
[M-H]- 590.16562 261.6
[M+NH4]+ 609.20672 245.9
[M+K]+ 630.13606 241.6
[M+H-H2O]+ 574.17016 229.2
[M+HCOO]- 636.17110 260.5
[M+CH3COO]- 650.18675 250.4
[M+Na-2H]- 612.14757 244.1
[M]+ 591.17235 244.9
[M]- 591.17345 244.9
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.