CID 17604703

946666-76-8

Structural Information

Molecular Formula
C9H8N2O3S2
SMILES
C1=CSC2=NC(=CC(=O)N21)CSCC(=O)O
InChI
InChI=1S/C9H8N2O3S2/c12-7-3-6(4-15-5-8(13)14)10-9-11(7)1-2-16-9/h1-3H,4-5H2,(H,13,14)
InChIKey
YBLIDSVDNAXNKL-UHFFFAOYSA-N
Compound name
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.99763 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.00491 149.7
[M+Na]+ 278.98685 161.4
[M-H]- 254.99035 151.3
[M+NH4]+ 274.03145 167.4
[M+K]+ 294.96079 156.4
[M+H-H2O]+ 238.99489 144.4
[M+HCOO]- 300.99583 161.7
[M+CH3COO]- 315.01148 187.5
[M+Na-2H]- 276.97230 151.7
[M]+ 255.99708 156.2
[M]- 255.99818 156.2
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.