CID 98505

2-mercaptoethyl acetate

Structural Information

Molecular Formula
C4H8O2S
SMILES
CC(=O)OCCS
InChI
InChI=1S/C4H8O2S/c1-4(5)6-2-3-7/h7H,2-3H2,1H3
InChIKey
YDLAHBBJAGGIJZ-UHFFFAOYSA-N
Compound name
2-sulfanylethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

510
Patents

120.0245 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03178 121.3
[M+Na]+ 143.01372 129.4
[M-H]- 119.01722 122.3
[M+NH4]+ 138.05832 144.4
[M+K]+ 158.98766 129.5
[M+H-H2O]+ 103.02176 116.9
[M+HCOO]- 165.02270 139.9
[M+CH3COO]- 179.03835 168.3
[M+Na-2H]- 140.99917 124.7
[M]+ 120.02395 125.4
[M]- 120.02505 125.4
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