CID 3088584

Thiourea, n-(4-methylphenyl)-n'-(4-(4-oxo-2-(phenoxymethyl)-3(4h)-quinazolinyl)phenyl)-

Structural Information

Molecular Formula
C29H24N4O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N3C(=NC4=CC=CC=C4C3=O)COC5=CC=CC=C5
InChI
InChI=1S/C29H24N4O2S/c1-20-11-13-21(14-12-20)30-29(36)31-22-15-17-23(18-16-22)33-27(19-35-24-7-3-2-4-8-24)32-26-10-6-5-9-25(26)28(33)34/h2-18H,19H2,1H3,(H2,30,31,36)
InChIKey
NXRWQJPZZDCMEK-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-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

492.162 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.16928 217.4
[M+Na]+ 515.15122 235.0
[M+NH4]+ 510.19582 224.8
[M+K]+ 531.12516 222.3
[M-H]- 491.15472 227.3
[M+Na-2H]- 513.13667 230.1
[M]+ 492.16145 223.4
[M]- 492.16255 223.4
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.