CID 22620753

5h,6h,7h,8h,9h-pyrimido[4,5-d]azepine

Structural Information

Molecular Formula
C8H11N3
SMILES
C1CNCCC2=NC=NC=C21
InChI
InChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,9H,1-4H2
InChIKey
GSBPAKVXTRJZPG-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

149.09529 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.102566 128.1
[M+Na]+ 172.084508 133.9
[M-H]- 148.088014 127.9
[M+NH4]+ 167.129113 144.3
[M+K]+ 188.058448 134.5
[M+H-H2O]+ 132.092550 119.8
[M+HCOO]- 194.093491 144.2
[M+CH3COO]- 208.109141 139.3
[M+Na-2H]- 170.069956 137.3
[M]+ 149.09474142 120.6
[M]- 149.09583858 120.6
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

patents stripe