CID 22326253

2-amino-3-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C7H9N3O3S
SMILES
C1=C(NC(=S)NC1=O)CC(C(=O)O)N
InChI
InChI=1S/C7H9N3O3S/c8-4(6(12)13)1-3-2-5(11)10-7(14)9-3/h2,4H,1,8H2,(H,12,13)(H2,9,10,11,14)
InChIKey
IEXORPNJJJUDTK-UHFFFAOYSA-N
Compound name
2-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

215.03647 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.043746 143.3
[M+Na]+ 238.025688 151.2
[M-H]- 214.029194 140.2
[M+NH4]+ 233.070293 157.0
[M+K]+ 253.999628 145.8
[M+H-H2O]+ 198.033730 136.9
[M+HCOO]- 260.034671 155.5
[M+CH3COO]- 274.050321 179.6
[M+Na-2H]- 236.011136 143.6
[M]+ 215.03592142 139.8
[M]- 215.03701858 139.8
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