CID 135741817

1982213-80-8

Structural Information

Molecular Formula
C8H11N3O
SMILES
C1CNCCC2=C1C(=O)NC=N2
InChI
InChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)
InChIKey
IQNFPZIIHKFPMG-UHFFFAOYSA-N
Compound name
3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

165.09021 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.09749 132.0
[M+Na]+ 188.07943 138.6
[M-H]- 164.08293 131.0
[M+NH4]+ 183.12403 147.2
[M+K]+ 204.05337 138.5
[M+H-H2O]+ 148.08747 124.1
[M+HCOO]- 210.08841 147.1
[M+CH3COO]- 224.10406 142.8
[M+Na-2H]- 186.06488 139.9
[M]+ 165.08966 123.8
[M]- 165.09076 123.8
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

patents stripe