CID 6435229

3-(butylsulfonyl)acrylic acid ethyl ester

Structural Information

Molecular Formula
C9H16O4S
SMILES
CCCCS(=O)(=O)/C=C/C(=O)OCC
InChI
InChI=1S/C9H16O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKey
WYGZZQZWWYNXFY-SOFGYWHQSA-N
Compound name
ethyl (E)-3-butylsulfonylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07693 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08421 147.8
[M+Na]+ 243.06615 154.9
[M-H]- 219.06965 148.1
[M+NH4]+ 238.11075 166.8
[M+K]+ 259.04009 153.0
[M+H-H2O]+ 203.07419 142.8
[M+HCOO]- 265.07513 164.4
[M+CH3COO]- 279.09078 184.2
[M+Na-2H]- 241.05160 149.7
[M]+ 220.07638 154.0
[M]- 220.07748 154.0
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.