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

5
Patents

179.10587 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.11315 136.7
[M+Na]+ 202.09509 143.7
[M-H]- 178.09859 135.9
[M+NH4]+ 197.13969 151.6
[M+K]+ 218.06903 143.5
[M+H-H2O]+ 162.10313 128.8
[M+HCOO]- 224.10407 151.4
[M+CH3COO]- 238.11972 147.4
[M+Na-2H]- 200.08054 143.3
[M]+ 179.10532 129.2
[M]- 179.10642 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