CID 16227797

929975-78-0

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CN1C(=CC(=O)N(C1=O)C)NC2=NCCCCC2
InChI
InChI=1S/C12H18N4O2/c1-15-10(8-11(17)16(2)12(15)18)14-9-6-4-3-5-7-13-9/h8H,3-7H2,1-2H3,(H,13,14)
InChIKey
GHGSRYSWVUWINP-UHFFFAOYSA-N
Compound name
1,3-dimethyl-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.14297 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15025 155.7
[M+Na]+ 273.13219 163.2
[M-H]- 249.13569 160.1
[M+NH4]+ 268.17679 168.2
[M+K]+ 289.10613 164.7
[M+H-H2O]+ 233.14023 145.6
[M+HCOO]- 295.14117 175.0
[M+CH3COO]- 309.15682 197.3
[M+Na-2H]- 271.11764 159.9
[M]+ 250.14242 152.0
[M]- 250.14352 152.0
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.