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 135.9
[M+Na]+ 207.01987 143.9
[M-H]- 183.02337 135.6
[M+NH4]+ 202.06447 152.7
[M+K]+ 222.99381 141.1
[M+H-H2O]+ 167.02791 129.0
[M+HCOO]- 229.02885 151.4
[M+CH3COO]- 243.04450 175.9
[M+Na-2H]- 205.00532 140.1
[M]+ 184.03010 137.8
[M]- 184.03120 137.8
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