CID 3046115

61560-12-1

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
CC(C(=O)O)SCC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O3S/c1-8(12(15)16)18-7-10-13-11(14-17-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey
XPLIFJPPGGRXNI-UHFFFAOYSA-N
Compound name
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

264.05685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06413 157.6
[M+Na]+ 287.04607 169.0
[M+NH4]+ 282.09067 164.2
[M+K]+ 303.02001 164.5
[M-H]- 263.04957 160.0
[M+Na-2H]- 285.03152 162.6
[M]+ 264.05630 160.2
[M]- 264.05740 160.2
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

patents stripe