CID 268918

3-(thiophen-3-yl)propanoic acid

Structural Information

Molecular Formula
C7H8O2S
SMILES
C1=CSC=C1CCC(=O)O
InChI
InChI=1S/C7H8O2S/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,1-2H2,(H,8,9)
InChIKey
YUSDDNTYMDWOCY-UHFFFAOYSA-N
Compound name
3-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

270
Patents

156.0245 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 131.7
[M+Na]+ 179.01372 139.8
[M-H]- 155.01722 134.5
[M+NH4]+ 174.05832 154.3
[M+K]+ 194.98766 137.7
[M+H-H2O]+ 139.02176 126.9
[M+HCOO]- 201.02270 150.5
[M+CH3COO]- 215.03835 170.6
[M+Na-2H]- 176.99917 133.5
[M]+ 156.02395 133.6
[M]- 156.02505 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe