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 235.4
[M+Na]+ 655.06352 235.5
[M-H]- 631.06702 237.7
[M+NH4]+ 650.10812 234.5
[M+K]+ 671.03746 232.4
[M+H-H2O]+ 615.07156 218.7
[M+HCOO]- 677.07250 244.8
[M+CH3COO]- 691.08815 237.2
[M+Na-2H]- 653.04897 225.7
[M]+ 632.07375 234.8
[M]- 632.07485 234.8
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.