CID 3046121

2-(s-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thiopropionylglycine

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
CC(C(=O)NCC(=O)O)SCC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C14H15N3O4S/c1-9(14(20)15-7-12(18)19)22-8-11-16-13(17-21-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKey
RVINKJMACQUZPK-UHFFFAOYSA-N
Compound name
2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

321.07834 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 172.9
[M+Na]+ 344.06756 178.7
[M-H]- 320.07106 176.6
[M+NH4]+ 339.11216 184.0
[M+K]+ 360.04150 176.5
[M+H-H2O]+ 304.07560 164.6
[M+HCOO]- 366.07654 187.4
[M+CH3COO]- 380.09219 203.3
[M+Na-2H]- 342.05301 172.6
[M]+ 321.07779 176.8
[M]- 321.07889 176.8
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