CID 3059846

77301-17-8

Structural Information

Molecular Formula
C22H25IN4OS
SMILES
CCC1=NC2=C(C=C(C=C2)I)C(=O)N1CCN(C(C)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C22H25IN4OS/c1-4-20-25-19-11-10-16(23)14-18(19)21(28)27(20)13-12-26(15(2)3)22(29)24-17-8-6-5-7-9-17/h5-11,14-15H,4,12-13H2,1-3H3,(H,24,29)
InChIKey
MHRNHOGCGJZWCW-UHFFFAOYSA-N
Compound name
1-[2-(2-ethyl-6-iodo-4-oxoquinazolin-3-yl)ethyl]-3-phenyl-1-propan-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.0794 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.08668 213.7
[M+Na]+ 543.06862 218.5
[M+NH4]+ 538.11322 215.9
[M+K]+ 559.04256 211.9
[M-H]- 519.07212 212.1
[M+Na-2H]- 541.05407 207.2
[M]+ 520.07885 213.2
[M]- 520.07995 213.2
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.