CID 4962566

854137-79-4

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CC1=CSC(=O)N1CCCC(=O)O
InChI
InChI=1S/C8H11NO3S/c1-6-5-13-8(12)9(6)4-2-3-7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKey
DYRYBHFPOZKIQX-UHFFFAOYSA-N
Compound name
4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

201.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.053236 141.1
[M+Na]+ 224.035178 150.5
[M-H]- 200.038684 142.8
[M+NH4]+ 219.079783 160.9
[M+K]+ 240.009118 147.9
[M+H-H2O]+ 184.043220 135.6
[M+HCOO]- 246.044161 158.6
[M+CH3COO]- 260.059811 179.7
[M+Na-2H]- 222.020626 141.1
[M]+ 201.04541142 145.3
[M]- 201.04650858 145.3
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.