CID 69387

(ethylthio)acetic acid

Structural Information

Molecular Formula
C4H8O2S
SMILES
CCSCC(=O)O
InChI
InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
VJIKFWJCVWFZIN-UHFFFAOYSA-N
Compound name
2-ethylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

332
Patents

120.0245 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03178 123.3
[M+Na]+ 143.01372 132.8
[M+NH4]+ 138.05832 131.4
[M+K]+ 158.98766 126.4
[M-H]- 119.01722 122.2
[M+Na-2H]- 140.99917 125.9
[M]+ 120.02395 124.5
[M]- 120.02505 124.5
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