CID 3068376

Brn 4614687

Structural Information

Molecular Formula
C34H25N5OS
SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)NC(=S)NC6=CC=CC=C6
InChI
InChI=1S/C34H25N5OS/c40-33-30-13-7-8-14-31(30)38-32(25-15-17-26(18-16-25)35-23-24-9-3-1-4-10-24)39(33)29-21-19-28(20-22-29)37-34(41)36-27-11-5-2-6-12-27/h1-23H,(H2,36,37,41)
InChIKey
UPDYLFFFTWNWKU-UHFFFAOYSA-N
Compound name
1-[4-[2-[4-(benzylideneamino)phenyl]-4-oxoquinazolin-3-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.178 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.18528 231.6
[M+Na]+ 574.16722 237.3
[M-H]- 550.17072 244.9
[M+NH4]+ 569.21182 233.1
[M+K]+ 590.14116 226.6
[M+H-H2O]+ 534.17526 216.8
[M+HCOO]- 596.17620 248.3
[M+CH3COO]- 610.19185 237.1
[M+Na-2H]- 572.15267 236.5
[M]+ 551.17745 230.8
[M]- 551.17855 230.8
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.