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
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]+ 204.03250 143.3
[M+Na]+ 226.01444 159.4
[M-H]- 202.01794 150.8
[M+NH4]+ 221.05904 160.3
[M+K]+ 241.98838 155.4
[M+H-H2O]+ 186.02248 135.8
[M+HCOO]- 248.02342 159.0
[M+CH3COO]- 262.03907 195.3
[M+Na-2H]- 223.99989 149.1
[M]+ 203.02467 147.7
[M]- 203.02577 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.