CID 78200

4455-14-5

Structural Information

Molecular Formula
C5H10O3S
SMILES
CCOC(=O)CS(=O)C
InChI
InChI=1S/C5H10O3S/c1-3-8-5(6)4-9(2)7/h3-4H2,1-2H3
InChIKey
NYFJEHXSUUKIOH-UHFFFAOYSA-N
Compound name
ethyl 2-methylsulfinylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

150.03506 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.042336 128.5
[M+Na]+ 173.024278 136.0
[M-H]- 149.027784 129.3
[M+NH4]+ 168.068883 150.2
[M+K]+ 188.998218 136.1
[M+H-H2O]+ 133.032320 123.8
[M+HCOO]- 195.033261 146.1
[M+CH3COO]- 209.048911 173.2
[M+Na-2H]- 171.009726 130.2
[M]+ 150.03451142 133.1
[M]- 150.03560858 133.1
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