CID 443066

Tetrahydrothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H8O2S
SMILES
C1CC(SC1)C(=O)O
InChI
InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)
InChIKey
MZOYMQRKTJRHGJ-UHFFFAOYSA-N
Compound name
thiolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

461
Patents

132.0245 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 126.5
[M+Na]+ 155.01372 133.3
[M-H]- 131.01722 128.7
[M+NH4]+ 150.05832 149.7
[M+K]+ 170.98766 132.2
[M+H-H2O]+ 115.02176 122.0
[M+HCOO]- 177.02270 142.9
[M+CH3COO]- 191.03835 165.3
[M+Na-2H]- 152.99917 127.4
[M]+ 132.02395 124.8
[M]- 132.02505 124.8
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