CID 125511792

2095396-11-3

Structural Information

Molecular Formula
C7H9NO4S
SMILES
COC(=O)[C@@]1(C[C@H]1S(=O)(=O)C)C#N
InChI
InChI=1S/C7H9NO4S/c1-12-6(9)7(4-8)3-5(7)13(2,10)11/h5H,3H2,1-2H3/t5-,7+/m1/s1
InChIKey
JYPXFUUFWZWJHM-VDTYLAMSSA-N
Compound name
trans-methyl (1R,2R)-1-cyano-2-methylsulfonylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.02522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.032496 143.3
[M+Na]+ 226.014438 159.4
[M-H]- 202.017944 150.8
[M+NH4]+ 221.059043 160.3
[M+K]+ 241.988378 155.4
[M+H-H2O]+ 186.022480 135.8
[M+HCOO]- 248.023421 159.0
[M+CH3COO]- 262.039071 195.3
[M+Na-2H]- 223.999886 149.1
[M]+ 203.02467142 147.7
[M]- 203.02576858 147.7
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.