CID 99998311

(1r,2r)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile

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-/m1/s1
InChIKey
YDEILFGJIUGEGO-PHDIDXHHSA-N
Compound name
(1R,2R)-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]+ 176.03760 136.2
[M+Na]+ 198.01954 152.4
[M-H]- 174.02304 142.6
[M+NH4]+ 193.06414 153.7
[M+K]+ 213.99348 147.6
[M+H-H2O]+ 158.02758 129.0
[M+HCOO]- 220.02852 151.5
[M+CH3COO]- 234.04417 189.4
[M+Na-2H]- 196.00499 142.9
[M]+ 175.02977 138.6
[M]- 175.03087 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.