CID 48858

Dioxadet

Structural Information

Molecular Formula
C14H22N6O3
SMILES
CC1(OCC(CO1)(CO)NC2=NC(=NC(=N2)N3CC3)N4CC4)C
InChI
InChI=1S/C14H22N6O3/c1-13(2)22-8-14(7-21,9-23-13)18-10-15-11(19-3-4-19)17-12(16-10)20-5-6-20/h21H,3-9H2,1-2H3,(H,15,16,17,18)
InChIKey
QKBGEGKCGLXDSG-UHFFFAOYSA-N
Compound name
[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2,2-dimethyl-1,3-dioxan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

9
Patents

322.17532 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18260 206.9
[M+Na]+ 345.16454 214.1
[M-H]- 321.16804 212.3
[M+NH4]+ 340.20914 204.7
[M+K]+ 361.13848 213.7
[M+H-H2O]+ 305.17258 198.0
[M+HCOO]- 367.17352 216.1
[M+CH3COO]- 381.18917 211.7
[M+Na-2H]- 343.14999 208.0
[M]+ 322.17477 210.0
[M]- 322.17587 210.0
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