CID 10176593

(3s)-3-(2-thienylthio)butanoic acid

Structural Information

Molecular Formula
C8H10O2S2
SMILES
C[C@@H](CC(=O)O)SC1=CC=CS1
InChI
InChI=1S/C8H10O2S2/c1-6(5-7(9)10)12-8-3-2-4-11-8/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey
SIFFRIHCTBGQTC-LURJTMIESA-N
Compound name
(3S)-3-thiophen-2-ylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

202.01222 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01950 142.9
[M+Na]+ 225.00144 150.3
[M-H]- 201.00494 145.2
[M+NH4]+ 220.04604 163.6
[M+K]+ 240.97538 147.0
[M+H-H2O]+ 185.00948 137.9
[M+HCOO]- 247.01042 154.5
[M+CH3COO]- 261.02607 179.4
[M+Na-2H]- 222.98689 141.1
[M]+ 202.01167 145.5
[M]- 202.01277 145.5
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