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

33
Patents

149.09529 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.10257 128.1
[M+Na]+ 172.08451 133.9
[M-H]- 148.08801 127.9
[M+NH4]+ 167.12911 144.3
[M+K]+ 188.05845 134.5
[M+H-H2O]+ 132.09255 119.8
[M+HCOO]- 194.09349 144.2
[M+CH3COO]- 208.10914 139.3
[M+Na-2H]- 170.06996 137.3
[M]+ 149.09474 120.6
[M]- 149.09584 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