CID 209412

2-ethylhexyl prop-2-yn-1-yl sulfite

Structural Information

Molecular Formula
C11H20O3S
SMILES
CCCCC(CC)COS(=O)OCC#C
InChI
InChI=1S/C11H20O3S/c1-4-7-8-11(6-3)10-14-15(12)13-9-5-2/h2,11H,4,6-10H2,1,3H3
InChIKey
PWQSSWNHNOURLF-UHFFFAOYSA-N
Compound name
2-ethylhexyl prop-2-ynyl sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.11331 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12059 152.4
[M+Na]+ 255.10253 160.0
[M-H]- 231.10603 152.3
[M+NH4]+ 250.14713 169.1
[M+K]+ 271.07647 158.6
[M+H-H2O]+ 215.11057 141.0
[M+HCOO]- 277.11151 163.4
[M+CH3COO]- 291.12716 198.2
[M+Na-2H]- 253.08798 151.5
[M]+ 232.11276 153.8
[M]- 232.11386 153.8
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

patents stripe