CID 379172

Nsc663584

Structural Information

Molecular Formula
C14H16O5S
SMILES
COC(=O)C1=CC=CC=C1C#CCCCOS(=O)(=O)C
InChI
InChI=1S/C14H16O5S/c1-18-14(15)13-10-6-5-9-12(13)8-4-3-7-11-19-20(2,16)17/h5-6,9-10H,3,7,11H2,1-2H3
InChIKey
SSJDDZFPOKBJIG-UHFFFAOYSA-N
Compound name
methyl 2-(5-methylsulfonyloxypent-1-ynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07184 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07912 172.6
[M+Na]+ 319.06106 182.1
[M-H]- 295.06456 175.2
[M+NH4]+ 314.10566 186.7
[M+K]+ 335.03500 178.7
[M+H-H2O]+ 279.06910 160.3
[M+HCOO]- 341.07004 184.2
[M+CH3COO]- 355.08569 203.0
[M+Na-2H]- 317.04651 173.1
[M]+ 296.07129 173.7
[M]- 296.07239 173.7
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.