CID 3059849

77301-22-5

Structural Information

Molecular Formula
C13H16IN3O
SMILES
CCNCCN1C(=NC2=C(C1=O)C=C(C=C2)I)C
InChI
InChI=1S/C13H16IN3O/c1-3-15-6-7-17-9(2)16-12-5-4-10(14)8-11(12)13(17)18/h4-5,8,15H,3,6-7H2,1-2H3
InChIKey
TWOREQGZXDQFJD-UHFFFAOYSA-N
Compound name
3-[2-(ethylamino)ethyl]-6-iodo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.0338 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04108 162.1
[M+Na]+ 380.02302 164.8
[M-H]- 356.02652 157.3
[M+NH4]+ 375.06762 173.4
[M+K]+ 395.99696 166.3
[M+H-H2O]+ 340.03106 150.4
[M+HCOO]- 402.03200 178.6
[M+CH3COO]- 416.04765 207.2
[M+Na-2H]- 378.00847 156.7
[M]+ 357.03325 162.0
[M]- 357.03435 162.0
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.