CID 5744053

Methyl 3-(methylsulfonyl)propanoate

Structural Information

Molecular Formula
C5H10O4S
SMILES
COC(=O)CCS(=O)(=O)C
InChI
InChI=1S/C5H10O4S/c1-9-5(6)3-4-10(2,7)8/h3-4H2,1-2H3
InChIKey
GQHBXCVAMSARRD-UHFFFAOYSA-N
Compound name
methyl 3-methylsulfonylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

166.02998 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03726 130.9
[M+Na]+ 189.01920 139.2
[M-H]- 165.02270 131.8
[M+NH4]+ 184.06380 152.0
[M+K]+ 204.99314 138.9
[M+H-H2O]+ 149.02724 126.5
[M+HCOO]- 211.02818 148.5
[M+CH3COO]- 225.04383 173.8
[M+Na-2H]- 187.00465 134.7
[M]+ 166.02943 136.3
[M]- 166.03053 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe