CID 135401666

6-iodoquinazolin-4-one

Structural Information

Molecular Formula
C8H5IN2O
SMILES
C1=CC2=C(C=C1I)C(=O)NC=N2
InChI
InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKey
PUGXMZKDRVGIHC-UHFFFAOYSA-N
Compound name
6-iodo-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

506
Patents

271.94467 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.951946 133.2
[M+Na]+ 294.933888 136.7
[M-H]- 270.937394 127.3
[M+NH4]+ 289.978493 146.9
[M+K]+ 310.907828 138.6
[M+H-H2O]+ 254.941930 122.8
[M+HCOO]- 316.942871 149.1
[M+CH3COO]- 330.958521 142.5
[M+Na-2H]- 292.919336 131.3
[M]+ 271.94412142 129.8
[M]- 271.94521858 129.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe