CID 3454673

30099-83-3

Structural Information

Molecular Formula
C7H11N5O
SMILES
CC(C)C(=O)C1=NC(=NC(=N1)N)N
InChI
InChI=1S/C7H11N5O/c1-3(2)4(13)5-10-6(8)12-7(9)11-5/h3H,1-2H3,(H4,8,9,10,11,12)
InChIKey
XRCIUQOTZXTOMJ-UHFFFAOYSA-N
Compound name
1-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

181.09636 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.103636 140.4
[M+Na]+ 204.085578 148.8
[M-H]- 180.089084 139.9
[M+NH4]+ 199.130183 155.5
[M+K]+ 220.059518 146.8
[M+H-H2O]+ 164.093620 132.4
[M+HCOO]- 226.094561 161.0
[M+CH3COO]- 240.110211 187.5
[M+Na-2H]- 202.071026 144.5
[M]+ 181.09581142 137.9
[M]- 181.09690858 137.9
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

patents stripe