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 218.9
[M+Na]+ 535.09658 226.7
[M-H]- 511.10008 229.1
[M+NH4]+ 530.14118 223.5
[M+K]+ 551.07052 217.0
[M+H-H2O]+ 495.10462 206.8
[M+HCOO]- 557.10556 230.1
[M+CH3COO]- 571.12121 225.8
[M+Na-2H]- 533.08203 222.7
[M]+ 512.10681 222.9
[M]- 512.10791 222.9
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.