CID 99998308

2307780-30-7

Structural Information

Molecular Formula
C6H9NO3S
SMILES
CS(=O)(=O)[C@H]1C[C@@]1(CO)C#N
InChI
InChI=1S/C6H9NO3S/c1-11(9,10)5-2-6(5,3-7)4-8/h5,8H,2,4H2,1H3/t5-,6-/m0/s1
InChIKey
YDEILFGJIUGEGO-WDSKDSINSA-N
Compound name
trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.03032 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.037596 136.2
[M+Na]+ 198.019538 152.4
[M-H]- 174.023044 142.6
[M+NH4]+ 193.064143 153.7
[M+K]+ 213.993478 147.6
[M+H-H2O]+ 158.027580 129.0
[M+HCOO]- 220.028521 151.5
[M+CH3COO]- 234.044171 189.4
[M+Na-2H]- 196.004986 142.9
[M]+ 175.02977142 138.6
[M]- 175.03086858 138.6
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.