CID 3008590

Schembl6747477

Structural Information

Molecular Formula
C20H16N4O2
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)OCC3=CC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C20H16N4O2/c21-18-16-10-12(8-9-17(16)23-20(22)24-18)11-26-19(25)15-7-3-5-13-4-1-2-6-14(13)15/h1-10H,11H2,(H4,21,22,23,24)
InChIKey
MSWKYUDHYLENKX-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

344.12732 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13460 180.7
[M+Na]+ 367.11654 190.0
[M-H]- 343.12004 186.3
[M+NH4]+ 362.16114 192.0
[M+K]+ 383.09048 183.5
[M+H-H2O]+ 327.12458 170.1
[M+HCOO]- 389.12552 201.3
[M+CH3COO]- 403.14117 190.8
[M+Na-2H]- 365.10199 188.2
[M]+ 344.12677 181.4
[M]- 344.12787 181.4
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