CID 3008592

Schembl6744730

Structural Information

Molecular Formula
C24H18N4O2
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C(=O)OCC4=CC5=C(C=C4)N=C(N=C5N)N
InChI
InChI=1S/C24H18N4O2/c25-22-20-11-14(9-10-21(20)27-24(26)28-22)13-30-23(29)19-12-15-5-1-2-6-16(15)17-7-3-4-8-18(17)19/h1-12H,13H2,(H4,25,26,27,28)
InChIKey
BXGZMPRPKZMLNP-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl phenanthrene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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