CID 3059837

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

Structural Information

Molecular Formula
C20H21IN4OS
SMILES
CCN(CCN1C(=NC2=C(C1=O)C=C(C=C2)I)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C20H21IN4OS/c1-3-24(20(27)23-16-7-5-4-6-8-16)11-12-25-14(2)22-18-10-9-15(21)13-17(18)19(25)26/h4-10,13H,3,11-12H2,1-2H3,(H,23,27)
InChIKey
QKZHEWOJGZGECP-UHFFFAOYSA-N
Compound name
1-ethyl-1-[2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.04807 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.05535 197.8
[M+Na]+ 515.03729 198.1
[M-H]- 491.04079 196.3
[M+NH4]+ 510.08189 203.9
[M+K]+ 531.01123 197.8
[M+H-H2O]+ 475.04533 184.1
[M+HCOO]- 537.04627 208.9
[M+CH3COO]- 551.06192 232.9
[M+Na-2H]- 513.02274 188.4
[M]+ 492.04752 198.5
[M]- 492.04862 198.5
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.