CID 371538

Nsc645866

Structural Information

Molecular Formula
C13H16O3S
SMILES
CCCCC#COS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H16O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h7-10H,3-5H2,1-2H3
InChIKey
RPMSXRZMXPLKKV-UHFFFAOYSA-N
Compound name
hex-1-ynyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

252.08202 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08930 162.6
[M+Na]+ 275.07124 173.0
[M-H]- 251.07474 165.5
[M+NH4]+ 270.11584 178.7
[M+K]+ 291.04518 168.7
[M+H-H2O]+ 235.07928 150.8
[M+HCOO]- 297.08022 174.9
[M+CH3COO]- 311.09587 197.3
[M+Na-2H]- 273.05669 164.3
[M]+ 252.08147 162.2
[M]- 252.08257 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe