CID 2106598

2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CC1=C(C(=NO1)C)CSCC(=O)O
InChI
InChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKey
UFJHCGXCDQLCMZ-UHFFFAOYSA-N
Compound name
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

201.04596 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05324 141.4
[M+Na]+ 224.03518 150.8
[M-H]- 200.03868 143.9
[M+NH4]+ 219.07978 160.2
[M+K]+ 240.00912 149.7
[M+H-H2O]+ 184.04322 136.1
[M+HCOO]- 246.04416 158.1
[M+CH3COO]- 260.05981 180.5
[M+Na-2H]- 222.02063 142.3
[M]+ 201.04541 146.9
[M]- 201.04651 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe