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

22
Patents

165.09021 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.097486 132.0
[M+Na]+ 188.079428 138.6
[M-H]- 164.082934 131.0
[M+NH4]+ 183.124033 147.2
[M+K]+ 204.053368 138.5
[M+H-H2O]+ 148.087470 124.1
[M+HCOO]- 210.088411 147.1
[M+CH3COO]- 224.104061 142.8
[M+Na-2H]- 186.064876 139.9
[M]+ 165.08966142 123.8
[M]- 165.09075858 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