CID 9484413

3-(pyrimidin-2-ylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C7H8N2O2S
SMILES
C1=CN=C(N=C1)SCCC(=O)O
InChI
InChI=1S/C7H8N2O2S/c10-6(11)2-5-12-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,10,11)
InChIKey
IXIVLKHHLBUYME-UHFFFAOYSA-N
Compound name
3-pyrimidin-2-ylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.03065 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03793 137.1
[M+Na]+ 207.01987 148.6
[M+NH4]+ 202.06447 144.4
[M+K]+ 222.99381 141.5
[M-H]- 183.02337 137.1
[M+Na-2H]- 205.00532 142.5
[M]+ 184.03010 139.0
[M]- 184.03120 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.