CID 12641003

(oxan-2-yl)methyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C13H18O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCO2
InChI
InChI=1S/C13H18O4S/c1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12/h5-8,12H,2-4,9-10H2,1H3
InChIKey
YNBDZQRMEDQOQM-UHFFFAOYSA-N
Compound name
oxan-2-ylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

270.0926 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09988 158.2
[M+Na]+ 293.08182 164.0
[M-H]- 269.08532 165.0
[M+NH4]+ 288.12642 173.4
[M+K]+ 309.05576 162.6
[M+H-H2O]+ 253.08986 151.5
[M+HCOO]- 315.09080 172.6
[M+CH3COO]- 329.10645 192.1
[M+Na-2H]- 291.06727 162.3
[M]+ 270.09205 159.8
[M]- 270.09315 159.8
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