CID 165832946

2138568-22-4

Structural Information

Molecular Formula
C6H6ClNO3S
SMILES
COC1=NSC(=C1Cl)CC(=O)O
InChI
InChI=1S/C6H6ClNO3S/c1-11-6-5(7)3(12-8-6)2-4(9)10/h2H2,1H3,(H,9,10)
InChIKey
OJXZKSVBBKDIOP-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-methoxy-1,2-thiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.9757 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.98298 137.9
[M+Na]+ 229.96492 148.5
[M-H]- 205.96842 140.0
[M+NH4]+ 225.00952 158.4
[M+K]+ 245.93886 145.3
[M+H-H2O]+ 189.97296 133.6
[M+HCOO]- 251.97390 151.3
[M+CH3COO]- 265.98955 178.4
[M+Na-2H]- 227.95037 138.6
[M]+ 206.97515 143.7
[M]- 206.97625 143.7
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.