CID 15828118

Methyl 2-(cyanomethanesulfonyl)acetate

Structural Information

Molecular Formula
C5H7NO4S
SMILES
COC(=O)CS(=O)(=O)CC#N
InChI
InChI=1S/C5H7NO4S/c1-10-5(7)4-11(8,9)3-2-6/h3-4H2,1H3
InChIKey
SOXKVYVDFAGYCL-UHFFFAOYSA-N
Compound name
methyl 2-(cyanomethylsulfonyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.00958 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.016856 138.4
[M+Na]+ 199.998798 148.3
[M-H]- 176.002304 140.3
[M+NH4]+ 195.043403 157.0
[M+K]+ 215.972738 148.6
[M+H-H2O]+ 160.006840 127.4
[M+HCOO]- 222.007781 153.0
[M+CH3COO]- 236.023431 187.9
[M+Na-2H]- 197.984246 141.9
[M]+ 177.00903142 138.4
[M]- 177.01012858 138.4
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.