CID 54594535

3-(4-chlorothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
C1=C(SC=C1Cl)CCC(=O)O
InChI
InChI=1S/C7H7ClO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h3-4H,1-2H2,(H,9,10)
InChIKey
AGGRDDNHSGUWGK-UHFFFAOYSA-N
Compound name
3-(4-chlorothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

189.98553 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.992806 136.9
[M+Na]+ 212.974748 146.5
[M-H]- 188.978254 140.0
[M+NH4]+ 208.019353 159.3
[M+K]+ 228.948688 142.5
[M+H-H2O]+ 172.982790 133.3
[M+HCOO]- 234.983731 151.1
[M+CH3COO]- 248.999381 175.6
[M+Na-2H]- 210.960196 137.7
[M]+ 189.98498142 140.9
[M]- 189.98607858 140.9
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