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 157.4
[M+Na]+ 287.04607 165.5
[M-H]- 263.04957 161.5
[M+NH4]+ 282.09067 171.6
[M+K]+ 303.02001 163.3
[M+H-H2O]+ 247.05411 150.0
[M+HCOO]- 309.05505 172.3
[M+CH3COO]- 323.07070 190.6
[M+Na-2H]- 285.03152 158.2
[M]+ 264.05630 161.4
[M]- 264.05740 161.4
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