CID 3088580

118526-00-4

Structural Information

Molecular Formula
C28H21ClN4O2S
SMILES
C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H21ClN4O2S/c29-19-10-12-20(13-11-19)30-28(36)31-21-14-16-22(17-15-21)33-26(18-35-23-6-2-1-3-7-23)32-25-9-5-4-8-24(25)27(33)34/h1-17H,18H2,(H2,30,31,36)
InChIKey
AOZLUQVQJMSRIL-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.10736 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.11464 220.6
[M+Na]+ 535.09658 239.3
[M+NH4]+ 530.14118 228.4
[M+K]+ 551.07052 225.8
[M-H]- 511.10008 230.6
[M+Na-2H]- 533.08203 233.5
[M]+ 512.10681 227.1
[M]- 512.10791 227.1
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.