CID 39104795

3-(5-chlorothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
C1=C(SC(=C1)Cl)CCC(=O)O
InChI
InChI=1S/C7H7ClO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1,3H,2,4H2,(H,9,10)
InChIKey
NAGMMCFONJGKBZ-UHFFFAOYSA-N
Compound name
3-(5-chlorothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

189.98553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99281 136.9
[M+Na]+ 212.97475 146.5
[M-H]- 188.97825 140.0
[M+NH4]+ 208.01935 159.3
[M+K]+ 228.94869 142.5
[M+H-H2O]+ 172.98279 133.3
[M+HCOO]- 234.98373 151.1
[M+CH3COO]- 248.99938 175.6
[M+Na-2H]- 210.96020 137.7
[M]+ 189.98498 140.9
[M]- 189.98608 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