CID 138987688

2-amino-3-(2-amino-4-chloro-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid dihydrochloride

Structural Information

Molecular Formula
C7H9ClN4O3
SMILES
C(C1=C(N=C(NC1=O)N)Cl)C(C(=O)O)N
InChI
InChI=1S/C7H9ClN4O3/c8-4-2(1-3(9)6(14)15)5(13)12-7(10)11-4/h3H,1,9H2,(H,14,15)(H3,10,11,12,13)
InChIKey
VWYLCMPTNXKMLB-UHFFFAOYSA-N
Compound name
2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.03632 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04360 146.3
[M+Na]+ 255.02554 155.2
[M-H]- 231.02904 144.6
[M+NH4]+ 250.07014 160.1
[M+K]+ 270.99948 150.7
[M+H-H2O]+ 215.03358 140.2
[M+HCOO]- 277.03452 161.2
[M+CH3COO]- 291.05017 188.8
[M+Na-2H]- 253.01099 148.1
[M]+ 232.03577 144.0
[M]- 232.03687 144.0
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.