CID 3008595

(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate

Structural Information

Molecular Formula
C23H20N4O2
SMILES
C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)OCC3=CC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C23H20N4O2/c24-21-19-13-16(10-11-20(19)26-23(25)27-21)14-29-22(28)18-9-5-4-8-17(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H4,24,25,26,27)
InChIKey
VNEURDSMQLYPSF-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

384.15863 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16591 193.6
[M+Na]+ 407.14785 200.5
[M-H]- 383.15135 200.6
[M+NH4]+ 402.19245 201.7
[M+K]+ 423.12179 193.5
[M+H-H2O]+ 367.15589 181.7
[M+HCOO]- 429.15683 213.3
[M+CH3COO]- 443.17248 202.1
[M+Na-2H]- 405.13330 197.9
[M]+ 384.15808 192.4
[M]- 384.15918 192.4
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

patents stripe