CID 1491851

Brn 5853896

Structural Information

Molecular Formula
C8H9N5O2S
SMILES
COC(=O)CSC1=NC(=CC2=NC=NN21)N
InChI
InChI=1S/C8H9N5O2S/c1-15-7(14)3-16-8-12-5(9)2-6-10-4-11-13(6)8/h2,4H,3,9H2,1H3
InChIKey
VDDHNXUYSUJVRU-UHFFFAOYSA-N
Compound name
methyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.0477 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05498 148.5
[M+Na]+ 262.03692 160.3
[M-H]- 238.04042 148.8
[M+NH4]+ 257.08152 164.3
[M+K]+ 278.01086 156.8
[M+H-H2O]+ 222.04496 140.9
[M+HCOO]- 284.04590 165.3
[M+CH3COO]- 298.06155 190.4
[M+Na-2H]- 260.02237 152.7
[M]+ 239.04715 154.0
[M]- 239.04825 154.0
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.