CID 275584

Nsc122504

Structural Information

Molecular Formula
C16H20O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C3CCC4C2OCC4C3
InChI
InChI=1S/C16H20O4S/c1-10-2-5-13(6-3-10)21(17,18)20-15-11-4-7-14-12(8-11)9-19-16(14)15/h2-3,5-6,11-12,14-16H,4,7-9H2,1H3
InChIKey
IWZFWZCKKPKNCL-UHFFFAOYSA-N
Compound name
4-oxatricyclo[4.3.1.03,7]decan-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.10822 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11550 163.9
[M+Na]+ 331.09744 168.7
[M-H]- 307.10094 166.4
[M+NH4]+ 326.14204 184.4
[M+K]+ 347.07138 167.4
[M+H-H2O]+ 291.10548 159.5
[M+HCOO]- 353.10642 169.8
[M+CH3COO]- 367.12207 173.9
[M+Na-2H]- 329.08289 171.6
[M]+ 308.10767 169.9
[M]- 308.10877 169.9
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.