CID 20190987

2-(2-chloro-1,3-thiazol-4-yl)acetic acid

Structural Information

Molecular Formula
C5H4ClNO2S
SMILES
C1=C(N=C(S1)Cl)CC(=O)O
InChI
InChI=1S/C5H4ClNO2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H,8,9)
InChIKey
KSRZZXCVCLLRHR-UHFFFAOYSA-N
Compound name
2-(2-chloro-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.96513 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.97241 131.2
[M+Na]+ 199.95435 141.6
[M-H]- 175.95785 133.1
[M+NH4]+ 194.99895 152.7
[M+K]+ 215.92829 138.1
[M+H-H2O]+ 159.96239 126.8
[M+HCOO]- 221.96333 144.7
[M+CH3COO]- 235.97898 172.2
[M+Na-2H]- 197.93980 132.8
[M]+ 176.96458 134.8
[M]- 176.96568 134.8
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

patents stripe