CID 21407722

2-(ethanesulfonyl)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

58
Patents

152.01433 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.021606 126.9
[M+Na]+ 175.003548 135.1
[M-H]- 151.007054 126.4
[M+NH4]+ 170.048153 147.7
[M+K]+ 190.977488 134.1
[M+H-H2O]+ 135.011590 122.9
[M+HCOO]- 197.012531 143.3
[M+CH3COO]- 211.028181 168.8
[M+Na-2H]- 172.988996 130.7
[M]+ 152.01378142 130.1
[M]- 152.01487858 130.1
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