CID 3088586

118526-06-0

Structural Information

Molecular Formula
C30H25IN4O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N3C(=NC4=C(C3=O)C=C(C=C4)I)COC5=CC=C(C=C5)C
InChI
InChI=1S/C30H25IN4O2S/c1-19-3-8-22(9-4-19)32-30(38)33-23-10-12-24(13-11-23)35-28(18-37-25-14-5-20(2)6-15-25)34-27-16-7-21(31)17-26(27)29(35)36/h3-17H,18H2,1-2H3,(H2,32,33,38)
InChIKey
QKISIYGCOXRJSZ-UHFFFAOYSA-N
Compound name
1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.0743 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.08158 246.8
[M+Na]+ 655.06352 256.1
[M+NH4]+ 650.10812 249.2
[M+K]+ 671.03746 246.4
[M-H]- 631.06702 250.1
[M+Na-2H]- 653.04897 244.6
[M]+ 632.07375 248.7
[M]- 632.07485 248.7
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.