CID 99962754

3-ethoxy-2-methanesulfonylpent-2-enenitrile

Structural Information

Molecular Formula
C8H13NO3S
SMILES
CC/C(=C(/C#N)\S(=O)(=O)C)/OCC
InChI
InChI=1S/C8H13NO3S/c1-4-7(12-5-2)8(6-9)13(3,10)11/h4-5H2,1-3H3/b8-7+
InChIKey
GSTVZDQYWLPACL-BQYQJAHWSA-N
Compound name
(E)-3-ethoxy-2-methylsulfonylpent-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.06161 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06889 148.5
[M+Na]+ 226.05083 157.2
[M-H]- 202.05433 150.1
[M+NH4]+ 221.09543 166.3
[M+K]+ 242.02477 156.8
[M+H-H2O]+ 186.05887 137.2
[M+HCOO]- 248.05981 161.1
[M+CH3COO]- 262.07546 194.9
[M+Na-2H]- 224.03628 149.5
[M]+ 203.06106 147.6
[M]- 203.06216 147.6
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.