CID 372433

Nsc647547

Structural Information

Molecular Formula

C₁₆H₂₀O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC23CCC(C2)C4C3C4

InChI

InChI=1S/C16H20O3S/c1-11-2-4-13(5-3-11)20(17,18)19-10-16-7-6-12(9-16)14-8-15(14)16/h2-5,12,14-15H,6-10H2,1H3

InChIKey

XGWQFTMPQGPTQI-UHFFFAOYSA-N

Compound name

1-tricyclo[3.2.1.02,4]octanylmethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.1133 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.120576	166.2
[M+Na]+	315.102518	176.7
[M-H]-	291.106024	173.7
[M+NH4]+	310.147123	185.5
[M+K]+	331.076458	172.6
[M+H-H2O]+	275.110560	163.2
[M+HCOO]-	337.111501	180.3
[M+CH3COO]-	351.127151	178.4
[M+Na-2H]-	313.087966	169.8
[M]+	292.11275142	174.3
[M]-	292.11384858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.