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

2
Patents

321.07834 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.085616 172.9
[M+Na]+ 344.067558 178.7
[M-H]- 320.071064 176.6
[M+NH4]+ 339.112163 184.0
[M+K]+ 360.041498 176.5
[M+H-H2O]+ 304.075600 164.6
[M+HCOO]- 366.076541 187.4
[M+CH3COO]- 380.092191 203.3
[M+Na-2H]- 342.053006 172.6
[M]+ 321.07779142 176.8
[M]- 321.07888858 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