CID 3059838

Thiourea, n-(2-(6-iodo-2-methyl-4-oxo-3(4h)-quinazolinyl)ethyl)-n-(1-methylethyl)-n'-phenyl-

Structural Information

Molecular Formula
C21H23IN4OS
SMILES
CC1=NC2=C(C=C(C=C2)I)C(=O)N1CCN(C(C)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H23IN4OS/c1-14(2)25(21(28)24-17-7-5-4-6-8-17)11-12-26-15(3)23-19-10-9-16(22)13-18(19)20(26)27/h4-10,13-14H,11-12H2,1-3H3,(H,24,28)
InChIKey
NJRDKHBCCALNSD-UHFFFAOYSA-N
Compound name
1-[2-(6-iodo-2-methyl-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

506.06372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.07100 201.7
[M+Na]+ 529.05294 201.2
[M-H]- 505.05644 200.1
[M+NH4]+ 524.09754 207.1
[M+K]+ 545.02688 201.3
[M+H-H2O]+ 489.06098 188.0
[M+HCOO]- 551.06192 211.5
[M+CH3COO]- 565.07757 236.4
[M+Na-2H]- 527.03839 191.0
[M]+ 506.06317 202.2
[M]- 506.06427 202.2
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.