CID 3016922

54955-39-4

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC(C1=CC=CS1)C(=O)O
InChI
InChI=1S/C7H8O2S/c1-5(7(8)9)6-3-2-4-10-6/h2-5H,1H3,(H,8,9)
InChIKey
KTKWUKAYWFMQSO-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

195
Patents

156.0245 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 132.2
[M+Na]+ 179.01372 139.9
[M-H]- 155.01722 135.0
[M+NH4]+ 174.05832 154.7
[M+K]+ 194.98766 138.3
[M+H-H2O]+ 139.02176 127.4
[M+HCOO]- 201.02270 149.9
[M+CH3COO]- 215.03835 171.4
[M+Na-2H]- 176.99917 132.8
[M]+ 156.02395 133.4
[M]- 156.02505 133.4
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