CID 21407722

(ethylsulfonyl)acetic acid

Structural Information

Molecular Formula
C4H8O4S
SMILES
CCS(=O)(=O)CC(=O)O
InChI
InChI=1S/C4H8O4S/c1-2-9(7,8)3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
XTKCDFOXCDJUGE-UHFFFAOYSA-N
Compound name
2-ethylsulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

152.01433 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 130.6
[M+Na]+ 175.00355 138.8
[M+NH4]+ 170.04815 136.7
[M+K]+ 190.97749 134.4
[M-H]- 151.00705 127.2
[M+Na-2H]- 172.98900 131.8
[M]+ 152.01378 130.9
[M]- 152.01488 130.9
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