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]+ 178.01686 138.4
[M+Na]+ 199.99880 148.3
[M-H]- 176.00230 140.3
[M+NH4]+ 195.04340 157.0
[M+K]+ 215.97274 148.6
[M+H-H2O]+ 160.00684 127.4
[M+HCOO]- 222.00778 153.0
[M+CH3COO]- 236.02343 187.9
[M+Na-2H]- 197.98425 141.9
[M]+ 177.00903 138.4
[M]- 177.01013 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.