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]+ 295.155346 171.2
[M+Na]+ 317.137288 179.6
[M-H]- 293.140794 175.7
[M+NH4]+ 312.181893 184.2
[M+K]+ 333.111228 176.7
[M+H-H2O]+ 277.145330 160.2
[M+HCOO]- 339.146271 185.3
[M+CH3COO]- 353.161921 180.8
[M+Na-2H]- 315.122736 173.8
[M]+ 294.14752142 166.8
[M]- 294.14861858 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.