CID 3008598

(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate

Structural Information

Molecular Formula
C16H13IN4O2
SMILES
C1=CC(=CC(=C1)I)C(=O)OCC2=CC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C16H13IN4O2/c17-11-3-1-2-10(7-11)15(22)23-8-9-4-5-13-12(6-9)14(18)21-16(19)20-13/h1-7H,8H2,(H4,18,19,20,21)
InChIKey
JAUSDPCFKKVSMI-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

420.00833 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01561 182.7
[M+Na]+ 442.99755 184.0
[M-H]- 419.00105 179.8
[M+NH4]+ 438.04215 189.8
[M+K]+ 458.97149 184.7
[M+H-H2O]+ 403.00559 169.2
[M+HCOO]- 465.00653 198.2
[M+CH3COO]- 479.02218 217.9
[M+Na-2H]- 440.98300 175.6
[M]+ 420.00778 179.1
[M]- 420.00888 179.1
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