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

77
Patents

224.05072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 154.5
[M+Na]+ 247.03994 165.6
[M-H]- 223.04344 157.8
[M+NH4]+ 242.08454 171.6
[M+K]+ 263.01388 161.8
[M+H-H2O]+ 207.04798 143.1
[M+HCOO]- 269.04892 167.4
[M+CH3COO]- 283.06457 192.5
[M+Na-2H]- 245.02539 157.1
[M]+ 224.05017 153.6
[M]- 224.05127 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