CID 134847

84856-18-8

Structural Information

Molecular Formula
C18H26O4S
SMILES
CC(C)CC1CCC(CC1)C(=O)COS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H26O4S/c1-14(2)12-15-8-10-16(11-9-15)18(19)13-22-23(20,21)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
InChIKey
RLVLLBHWAQWLKL-UHFFFAOYSA-N
Compound name
[2-[4-(2-methylpropyl)cyclohexyl]-2-oxoethyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

287
Patents

338.15518 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16246 179.0
[M+Na]+ 361.14440 181.9
[M-H]- 337.14790 184.1
[M+NH4]+ 356.18900 192.3
[M+K]+ 377.11834 178.9
[M+H-H2O]+ 321.15244 171.6
[M+HCOO]- 383.15338 190.4
[M+CH3COO]- 397.16903 207.7
[M+Na-2H]- 359.12985 177.7
[M]+ 338.15463 179.9
[M]- 338.15573 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe