CID 325816

64261-48-9

Structural Information

Molecular Formula
C17H18N4O
SMILES
CN1C2=C(CC3=CC=CC=C3C1=O)C(=NC=N2)N4CCCC4
InChI
InChI=1S/C17H18N4O/c1-20-15-14(10-12-6-2-3-7-13(12)17(20)22)16(19-11-18-15)21-8-4-5-9-21/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKey
YHHQKZHSIMSQHE-UHFFFAOYSA-N
Compound name
5-methyl-1-pyrrolidin-1-yl-11H-pyrimido[4,5-c][2]benzazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14807 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15535 171.2
[M+Na]+ 317.13729 179.6
[M-H]- 293.14079 175.7
[M+NH4]+ 312.18189 184.2
[M+K]+ 333.11123 176.7
[M+H-H2O]+ 277.14533 160.2
[M+HCOO]- 339.14627 185.3
[M+CH3COO]- 353.16192 180.8
[M+Na-2H]- 315.12274 173.8
[M]+ 294.14752 166.8
[M]- 294.14862 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.