CID 3008593

Schembl6747595

Structural Information

Molecular Formula
C24H18N4O2
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)OCC4=CC5=C(C=C4)N=C(N=C5N)N
InChI
InChI=1S/C24H18N4O2/c25-22-19-11-14(9-10-20(19)27-24(26)28-22)13-30-23(29)21-17-7-3-1-5-15(17)12-16-6-2-4-8-18(16)21/h1-12H,13H2,(H4,25,26,27,28)
InChIKey
DUFFXUSUXDWRER-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

394.14297 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15025 194.1
[M+Na]+ 417.13219 203.3
[M-H]- 393.13569 200.3
[M+NH4]+ 412.17679 204.0
[M+K]+ 433.10613 195.8
[M+H-H2O]+ 377.14023 182.3
[M+HCOO]- 439.14117 212.5
[M+CH3COO]- 453.15682 203.0
[M+Na-2H]- 415.11764 201.7
[M]+ 394.14242 195.0
[M]- 394.14352 195.0
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