CID 39965

Hexazinone

Structural Information

Molecular Formula
C12H20N4O2
SMILES
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
InChI
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKey
CAWXEEYDBZRFPE-UHFFFAOYSA-N
Compound name
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

105
References

27786
Patents

252.15863 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.165906 158.0
[M+Na]+ 275.147848 165.9
[M-H]- 251.151354 162.1
[M+NH4]+ 270.192453 171.6
[M+K]+ 291.121788 163.6
[M+H-H2O]+ 235.155890 148.3
[M+HCOO]- 297.156831 176.9
[M+CH3COO]- 311.172481 200.9
[M+Na-2H]- 273.133296 160.9
[M]+ 252.15808142 157.2
[M]- 252.15917858 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe