CID 3074867

165611-02-9

Structural Information

Molecular Formula
C14H12N4O2S
SMILES
CSCC1=NC2=C(C(=N1)C3=CC=CC=C3)ON=C2C(=O)N
InChI
InChI=1S/C14H12N4O2S/c1-21-7-9-16-10(8-5-3-2-4-6-8)13-11(17-9)12(14(15)19)18-20-13/h2-6H,7H2,1H3,(H2,15,19)
InChIKey
AFUHCNSFLIYTIS-UHFFFAOYSA-N
Compound name
5-(methylsulfanylmethyl)-7-phenyl-[1,2]oxazolo[4,5-d]pyrimidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06808 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07536 166.5
[M+Na]+ 323.05730 178.1
[M-H]- 299.06080 171.9
[M+NH4]+ 318.10190 179.6
[M+K]+ 339.03124 173.6
[M+H-H2O]+ 283.06534 158.3
[M+HCOO]- 345.06628 183.3
[M+CH3COO]- 359.08193 178.5
[M+Na-2H]- 321.04275 169.9
[M]+ 300.06753 172.1
[M]- 300.06863 172.1
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.