CID 68735883

1-(ethylsulfonyl)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C6H10O4S
SMILES
CCS(=O)(=O)C1(CC1)C(=O)O
InChI
InChI=1S/C6H10O4S/c1-2-11(9,10)6(3-4-6)5(7)8/h2-4H2,1H3,(H,7,8)
InChIKey
SNJDPFYHFZQBEM-UHFFFAOYSA-N
Compound name
1-ethylsulfonylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

178.02998 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.037256 133.5
[M+Na]+ 201.019198 142.9
[M-H]- 177.022704 137.1
[M+NH4]+ 196.063803 150.2
[M+K]+ 216.993138 141.1
[M+H-H2O]+ 161.027240 129.7
[M+HCOO]- 223.028181 149.2
[M+CH3COO]- 237.043831 176.6
[M+Na-2H]- 199.004646 138.5
[M]+ 178.02943142 139.2
[M]- 178.03052858 139.2
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