CID 3008600

(2,4-diaminoquinazolin-6-yl)methyl 3-(2,6-dimethoxyphenyl)benzoate

Structural Information

Molecular Formula
C24H22N4O4
SMILES
COC1=C(C(=CC=C1)OC)C2=CC(=CC=C2)C(=O)OCC3=CC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C24H22N4O4/c1-30-19-7-4-8-20(31-2)21(19)15-5-3-6-16(12-15)23(29)32-13-14-9-10-18-17(11-14)22(25)28-24(26)27-18/h3-12H,13H2,1-2H3,(H4,25,26,27,28)
InChIKey
VHUMDNIVMQRTJS-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl 3-(2,6-dimethoxyphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.1641 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17138 205.8
[M+Na]+ 453.15332 213.3
[M-H]- 429.15682 213.4
[M+NH4]+ 448.19792 212.3
[M+K]+ 469.12726 208.1
[M+H-H2O]+ 413.16136 193.4
[M+HCOO]- 475.16230 225.3
[M+CH3COO]- 489.17795 235.4
[M+Na-2H]- 451.13877 208.1
[M]+ 430.16355 208.4
[M]- 430.16465 208.4
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

No patent data available for this compound.