CID 135611801

Dw 4394

Structural Information

Molecular Formula
C7H11N5O3
SMILES
CC(C)(C(=O)O)NC1=NC(=O)NC(=N1)N
InChI
InChI=1S/C7H11N5O3/c1-7(2,3(13)14)12-5-9-4(8)10-6(15)11-5/h1-2H3,(H,13,14)(H4,8,9,10,11,12,15)
InChIKey
QKOJUBFULGSCQS-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-1,3,5-triazin-4-yl)amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

213.08618 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.09346 146.4
[M+Na]+ 236.07540 154.4
[M-H]- 212.07890 143.8
[M+NH4]+ 231.12000 158.9
[M+K]+ 252.04934 151.6
[M+H-H2O]+ 196.08344 139.0
[M+HCOO]- 258.08438 164.4
[M+CH3COO]- 272.10003 186.6
[M+Na-2H]- 234.06085 152.5
[M]+ 213.08563 143.2
[M]- 213.08673 143.2
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

No patent data available for this compound.