CID 218590

Brn 0891281

Structural Information

Molecular Formula
C13H13IN2O3
SMILES
CCOC(=O)CN1C(=NC2=C(C1=O)C=C(C=C2)I)C
InChI
InChI=1S/C13H13IN2O3/c1-3-19-12(17)7-16-8(2)15-11-5-4-9(14)6-10(11)13(16)18/h4-6H,3,7H2,1-2H3
InChIKey
NVOSXYMQOSHVGB-UHFFFAOYSA-N
Compound name
ethyl 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.9971 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00438 161.2
[M+Na]+ 394.98632 164.5
[M-H]- 370.98982 156.6
[M+NH4]+ 390.03092 172.0
[M+K]+ 410.96026 167.2
[M+H-H2O]+ 354.99436 149.8
[M+HCOO]- 416.99530 176.4
[M+CH3COO]- 431.01095 206.0
[M+Na-2H]- 392.97177 154.6
[M]+ 371.99655 163.2
[M]- 371.99765 163.2
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.