CID 3008597

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

Structural Information

Molecular Formula
C22H18N4O2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCC3=CC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C22H18N4O2/c23-20-18-12-14(6-11-19(18)25-22(24)26-20)13-28-21(27)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-12H,13H2,(H4,23,24,25,26)
InChIKey
ZQRGXXDCKBIDOF-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl 4-phenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

370.14297 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15025 189.3
[M+Na]+ 393.13219 196.6
[M-H]- 369.13569 196.5
[M+NH4]+ 388.17679 198.0
[M+K]+ 409.10613 189.8
[M+H-H2O]+ 353.14023 177.6
[M+HCOO]- 415.14117 209.3
[M+CH3COO]- 429.15682 198.2
[M+Na-2H]- 391.11764 194.1
[M]+ 370.14242 187.8
[M]- 370.14352 187.8
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