CID 3059845

Thiourea, n-ethyl-n-(2-(2-ethyl-6-iodo-4-oxo-3(4h)-quinazolinyl)ethyl)-n'-phenyl-

Structural Information

Molecular Formula
C21H23IN4OS
SMILES
CCC1=NC2=C(C=C(C=C2)I)C(=O)N1CCN(CC)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H23IN4OS/c1-3-19-24-18-11-10-15(22)14-17(18)20(27)26(19)13-12-25(4-2)21(28)23-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKey
LXZLJACWIWPPFL-UHFFFAOYSA-N
Compound name
1-ethyl-1-[2-(2-ethyl-6-iodo-4-oxoquinazolin-3-yl)ethyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.06372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.07100 202.3
[M+Na]+ 529.05294 202.1
[M-H]- 505.05644 200.6
[M+NH4]+ 524.09754 207.8
[M+K]+ 545.02688 201.7
[M+H-H2O]+ 489.06098 188.4
[M+HCOO]- 551.06192 213.1
[M+CH3COO]- 565.07757 235.6
[M+Na-2H]- 527.03839 192.5
[M]+ 506.06317 203.3
[M]- 506.06427 203.3
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.