CID 130989990

2-cyclobutoxyethyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C13H18O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2CCC2
InChI
InChI=1S/C13H18O4S/c1-11-5-7-13(8-6-11)18(14,15)17-10-9-16-12-3-2-4-12/h5-8,12H,2-4,9-10H2,1H3
InChIKey
MZSHSUQBZQNTIE-UHFFFAOYSA-N
Compound name
2-cyclobutyloxyethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0926 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09988 152.8
[M+Na]+ 293.08182 157.4
[M-H]- 269.08532 158.7
[M+NH4]+ 288.12642 162.8
[M+K]+ 309.05576 158.4
[M+H-H2O]+ 253.08986 140.3
[M+HCOO]- 315.09080 168.7
[M+CH3COO]- 329.10645 196.3
[M+Na-2H]- 291.06727 155.8
[M]+ 270.09205 165.9
[M]- 270.09315 165.9
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.