CID 561098

53487-52-8

Structural Information

Molecular Formula
C11H12O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C)C#C
InChI
InChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3
InChIKey
XWRDBUBKBUYLQI-UHFFFAOYSA-N
Compound name
but-3-yn-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

224.05072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 154.8
[M+Na]+ 247.03994 165.4
[M-H]- 223.04344 158.0
[M+NH4]+ 242.08454 171.7
[M+K]+ 263.01388 162.1
[M+H-H2O]+ 207.04798 143.4
[M+HCOO]- 269.04892 166.7
[M+CH3COO]- 283.06457 193.8
[M+Na-2H]- 245.02539 156.3
[M]+ 224.05017 153.3
[M]- 224.05127 153.3
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.