CID 325815

64261-47-8

Structural Information

Molecular Formula
C20H18N4O
SMILES
CN1C2=NC=NC(=C2CC3=CC=CC=C3C1=O)NCC4=CC=CC=C4
InChI
InChI=1S/C20H18N4O/c1-24-19-17(11-15-9-5-6-10-16(15)20(24)25)18(22-13-23-19)21-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22,23)
InChIKey
VWGSVJJYPFMDSS-UHFFFAOYSA-N
Compound name
1-(benzylamino)-5-methyl-11H-pyrimido[4,5-c][2]benzazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

330.14807 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 181.4
[M+Na]+ 353.13729 189.7
[M-H]- 329.14079 187.2
[M+NH4]+ 348.18189 192.4
[M+K]+ 369.11123 187.1
[M+H-H2O]+ 313.14533 170.8
[M+HCOO]- 375.14627 198.7
[M+CH3COO]- 389.16192 190.8
[M+Na-2H]- 351.12274 188.4
[M]+ 330.14752 178.7
[M]- 330.14862 178.7
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

No patent data available for this compound.