CID 370119

Nsc642710

Structural Information

Molecular Formula
C9H15N5O8
SMILES
C(NC(=O)NCOCN1C(=O)N(C(=O)N(C1=O)CO)CO)O
InChI
InChI=1S/C9H15N5O8/c15-1-10-6(18)11-2-22-5-14-8(20)12(3-16)7(19)13(4-17)9(14)21/h15-17H,1-5H2,(H2,10,11,18)
InChIKey
PITHXAIPACLKNH-UHFFFAOYSA-N
Compound name
1-[[3,5-bis(hydroxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxymethyl]-3-(hydroxymethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

791
Patents

321.09207 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09935 163.6
[M+Na]+ 344.08129 171.9
[M-H]- 320.08479 160.6
[M+NH4]+ 339.12589 171.4
[M+K]+ 360.05523 170.0
[M+H-H2O]+ 304.08933 154.9
[M+HCOO]- 366.09027 182.8
[M+CH3COO]- 380.10592 204.2
[M+Na-2H]- 342.06674 167.0
[M]+ 321.09152 167.4
[M]- 321.09262 167.4
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