CID 475252

(2-hept-2-ynylsulfonylphenyl) acetate

Structural Information

Molecular Formula
C15H18O4S
SMILES
CCCCC#CCS(=O)(=O)C1=CC=CC=C1OC(=O)C
InChI
InChI=1S/C15H18O4S/c1-3-4-5-6-9-12-20(17,18)15-11-8-7-10-14(15)19-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
InChIKey
ARRLRYKNXVOUHN-UHFFFAOYSA-N
Compound name
(2-hept-2-ynylsulfonylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.0926 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09988 174.0
[M+Na]+ 317.08182 183.4
[M-H]- 293.08532 176.6
[M+NH4]+ 312.12642 188.4
[M+K]+ 333.05576 179.2
[M+H-H2O]+ 277.08986 161.8
[M+HCOO]- 339.09080 185.1
[M+CH3COO]- 353.10645 203.8
[M+Na-2H]- 315.06727 173.9
[M]+ 294.09205 174.2
[M]- 294.09315 174.2
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.