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

33
Patents

215.03647 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.04375 143.3
[M+Na]+ 238.02569 151.2
[M-H]- 214.02919 140.2
[M+NH4]+ 233.07029 157.0
[M+K]+ 253.99963 145.8
[M+H-H2O]+ 198.03373 136.9
[M+HCOO]- 260.03467 155.5
[M+CH3COO]- 274.05032 179.6
[M+Na-2H]- 236.01114 143.6
[M]+ 215.03592 139.8
[M]- 215.03702 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