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]+ 189.032836 136.7
[M+Na]+ 211.014778 146.1
[M-H]- 187.018284 137.7
[M+NH4]+ 206.059383 154.3
[M+K]+ 226.988718 145.4
[M+H-H2O]+ 171.022820 130.6
[M+HCOO]- 233.023761 152.8
[M+CH3COO]- 247.039411 176.1
[M+Na-2H]- 209.000226 139.0
[M]+ 188.02501142 141.5
[M]- 188.02610858 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.