CID 3069753

8-iodo-4-oxo-2-(phenoxymethyl)-n-thiazolyl-3(4h)-quinazolineacetamide

Structural Information

Molecular Formula
C20H15IN4O3S
SMILES
C1=CC=C(C=C1)OCC2=NC3=C(C=CC=C3I)C(=O)N2CC(=O)NC4=NC=CS4
InChI
InChI=1S/C20H15IN4O3S/c21-15-8-4-7-14-18(15)23-16(12-28-13-5-2-1-3-6-13)25(19(14)27)11-17(26)24-20-22-9-10-29-20/h1-10H,11-12H2,(H,22,24,26)
InChIKey
DVVINYIJRGMTEP-UHFFFAOYSA-N
Compound name
2-[8-iodo-4-oxo-2-(phenoxymethyl)quinazolin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.99097 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.99825 199.0
[M+Na]+ 540.98019 201.9
[M-H]- 516.98369 199.2
[M+NH4]+ 536.02479 203.8
[M+K]+ 556.95413 201.1
[M+H-H2O]+ 500.98823 185.3
[M+HCOO]- 562.98917 211.5
[M+CH3COO]- 577.00482 204.5
[M+Na-2H]- 538.96564 190.8
[M]+ 517.99042 202.0
[M]- 517.99152 202.0
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.