CID 135671154

2503208-87-3

Structural Information

Molecular Formula
C9H13N3O
SMILES
CC1=NC2=C(CCNCC2)C(=O)N1
InChI
InChI=1S/C9H13N3O/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6/h10H,2-5H2,1H3,(H,11,12,13)
InChIKey
DJXOCPHFYNUINN-UHFFFAOYSA-N
Compound name
2-methyl-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

6
Patents

179.10587 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.113146 136.7
[M+Na]+ 202.095088 143.7
[M-H]- 178.098594 135.9
[M+NH4]+ 197.139693 151.6
[M+K]+ 218.069028 143.5
[M+H-H2O]+ 162.103130 128.8
[M+HCOO]- 224.104071 151.4
[M+CH3COO]- 238.119721 147.4
[M+Na-2H]- 200.080536 143.3
[M]+ 179.10532142 129.2
[M]- 179.10641858 129.2
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