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 206.2
[M+Na]+ 543.06862 205.2
[M-H]- 519.07212 204.4
[M+NH4]+ 538.11322 211.1
[M+K]+ 559.04256 205.2
[M+H-H2O]+ 503.07666 192.3
[M+HCOO]- 565.07760 215.7
[M+CH3COO]- 579.09325 239.2
[M+Na-2H]- 541.05407 195.1
[M]+ 520.07885 207.0
[M]- 520.07995 207.0
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.