CID 16228481

2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C6H8N2O3S
SMILES
CC1=NC(=NO1)CSCC(=O)O
InChI
InChI=1S/C6H8N2O3S/c1-4-7-5(8-11-4)2-12-3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
IJSJYNJJRJDZNN-UHFFFAOYSA-N
Compound name
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.02556 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03284 136.7
[M+Na]+ 211.01478 146.1
[M-H]- 187.01828 137.7
[M+NH4]+ 206.05938 154.3
[M+K]+ 226.98872 145.4
[M+H-H2O]+ 171.02282 130.6
[M+HCOO]- 233.02376 152.8
[M+CH3COO]- 247.03941 176.1
[M+Na-2H]- 209.00023 139.0
[M]+ 188.02501 141.5
[M]- 188.02611 141.5
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

No patent data available for this compound.