CID 56604726

1349716-17-1

Structural Information

Molecular Formula
C5H8O4S
SMILES
C1CC1S(=O)(=O)CC(=O)O
InChI
InChI=1S/C5H8O4S/c6-5(7)3-10(8,9)4-1-2-4/h4H,1-3H2,(H,6,7)
InChIKey
FLLAPTFQWZOVIZ-UHFFFAOYSA-N
Compound name
2-cyclopropylsulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.01433 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02161 129.1
[M+Na]+ 187.00355 138.4
[M-H]- 163.00705 132.6
[M+NH4]+ 182.04815 144.4
[M+K]+ 202.97749 135.7
[M+H-H2O]+ 147.01159 123.9
[M+HCOO]- 209.01253 145.6
[M+CH3COO]- 223.02818 174.1
[M+Na-2H]- 184.98900 133.1
[M]+ 164.01378 133.9
[M]- 164.01488 133.9
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

No patent data available for this compound.