CID 3046113

Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)CSCCC(=O)O
InChI
InChI=1S/C12H12N2O3S/c15-11(16)6-7-18-8-10-13-12(14-17-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKey
IZZCOXGCWUPELM-UHFFFAOYSA-N
Compound name
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.05685 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.064126 157.0
[M+Na]+ 287.046068 165.4
[M-H]- 263.049574 160.9
[M+NH4]+ 282.090673 171.2
[M+K]+ 303.020008 162.7
[M+H-H2O]+ 247.054110 149.5
[M+HCOO]- 309.055051 172.9
[M+CH3COO]- 323.070701 189.7
[M+Na-2H]- 285.031516 158.9
[M]+ 264.05630142 161.5
[M]- 264.05739858 161.5
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