CID 14099474

(2,3-dihydrobenzo[b]furan-2-yl)methyl toluene-4-sulphonate

Structural Information

Molecular Formula
C16H16O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CC3=CC=CC=C3O2
InChI
InChI=1S/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3
InChIKey
JQUXYELOVDQVSW-UHFFFAOYSA-N
Compound name
2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

304.07693 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08421 167.5
[M+Na]+ 327.06615 176.6
[M-H]- 303.06965 176.4
[M+NH4]+ 322.11075 184.7
[M+K]+ 343.04009 174.0
[M+H-H2O]+ 287.07419 161.8
[M+HCOO]- 349.07513 184.5
[M+CH3COO]- 363.09078 199.1
[M+Na-2H]- 325.05160 171.9
[M]+ 304.07638 173.2
[M]- 304.07748 173.2
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