CID 7018873

2-butynyl p-toluenesulfonate

Structural Information

Molecular Formula
C11H12O3S
SMILES
CC#CCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3
InChIKey
HGZKJNHJABSJTC-UHFFFAOYSA-N
Compound name
but-2-ynyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

224.05072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.057996 154.5
[M+Na]+ 247.039938 165.6
[M-H]- 223.043444 157.8
[M+NH4]+ 242.084543 171.6
[M+K]+ 263.013878 161.8
[M+H-H2O]+ 207.047980 143.1
[M+HCOO]- 269.048921 167.4
[M+CH3COO]- 283.064571 192.5
[M+Na-2H]- 245.025386 157.1
[M]+ 224.05017142 153.6
[M]- 224.05126858 153.6
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