CID 130614894

1872643-34-9

Structural Information

Molecular Formula
C6H6ClNO3S
SMILES
C1=C(SC(=N1)Cl)C(CC(=O)O)O
InChI
InChI=1S/C6H6ClNO3S/c7-6-8-2-4(12-6)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11)
InChIKey
JDHSSHGXWHLOKD-UHFFFAOYSA-N
Compound name
3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.9757 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.98298 140.5
[M+Na]+ 229.96492 150.1
[M+NH4]+ 225.00952 147.6
[M+K]+ 245.93886 146.2
[M-H]- 205.96842 139.2
[M+Na-2H]- 227.95037 143.1
[M]+ 206.97515 141.8
[M]- 206.97625 141.8
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.