CID 21124814

Ns00059239

Structural Information

Molecular Formula
C7H11N3O4
SMILES
CC(N1C(=NC(=NC1=O)CO)CO)O
InChI
InChI=1S/C7H11N3O4/c1-4(13)10-6(3-12)8-5(2-11)9-7(10)14/h4,11-13H,2-3H2,1H3
InChIKey
CAJDRTSJRQYFHQ-UHFFFAOYSA-N
Compound name
1-(1-hydroxyethyl)-4,6-bis(hydroxymethyl)-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.07495 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.082226 141.8
[M+Na]+ 224.064168 151.3
[M-H]- 200.067674 138.3
[M+NH4]+ 219.108773 155.3
[M+K]+ 240.038108 148.7
[M+H-H2O]+ 184.072210 134.8
[M+HCOO]- 246.073151 158.5
[M+CH3COO]- 260.088801 178.1
[M+Na-2H]- 222.049616 146.1
[M]+ 201.07440142 142.5
[M]- 201.07549858 142.5
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.