CID 389410

Nsc685482

Structural Information

Molecular Formula
C13H18N4O2
SMILES
CCOC(=O)C1=CN=C2N[C@H]3CCCC[C@@H]3N2C1=N
InChI
InChI=1S/C13H18N4O2/c1-2-19-12(18)8-7-15-13-16-9-5-3-4-6-10(9)17(13)11(8)14/h7,9-10,14H,2-6H2,1H3,(H,15,16)/t9-,10-/m0/s1
InChIKey
PTQWRAOGOZZNMZ-UWVGGRQHSA-N
Compound name
ethyl (5aS,9aS)-4-imino-6,7,8,9,9a,10-hexahydro-5aH-pyrimido[1,2-a]benzimidazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.14297 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15025 159.9
[M+Na]+ 285.13219 166.8
[M-H]- 261.13569 159.5
[M+NH4]+ 280.17679 175.4
[M+K]+ 301.10613 162.2
[M+H-H2O]+ 245.14023 151.6
[M+HCOO]- 307.14117 174.5
[M+CH3COO]- 321.15682 169.6
[M+Na-2H]- 283.11764 163.2
[M]+ 262.14242 156.2
[M]- 262.14352 156.2
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

No patent data available for this compound.