CID 10934531

15051-90-8

Structural Information

Molecular Formula
C13H18O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CCCC[C@H]2O
InChI
InChI=1S/C13H18O4S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m1/s1
InChIKey
BIZMDVFWYSXYEJ-CHWSQXEVSA-N
Compound name
[(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 158.6
[M+Na]+ 293.08182 164.5
[M-H]- 269.08532 163.5
[M+NH4]+ 288.12642 174.5
[M+K]+ 309.05576 161.3
[M+H-H2O]+ 253.08986 152.3
[M+HCOO]- 315.09080 172.1
[M+CH3COO]- 329.10645 190.7
[M+Na-2H]- 291.06727 160.7
[M]+ 270.09205 158.2
[M]- 270.09315 158.2
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