CID 326930

65434-56-2

Structural Information

Molecular Formula
C17H27ClO2S
SMILES
CC1(C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)O)S(O1)(C)Cl)C
InChI
InChI=1S/C17H27ClO2S/c1-15(2,3)11-9-12(16(4,5)19)14-13(10-11)17(6,7)20-21(14,8)18/h9-10,19H,1-8H3
InChIKey
QOBZDWDTMCTWQQ-UHFFFAOYSA-N
Compound name
2-(5-tert-butyl-1-chloro-1,3,3-trimethyl-2,1lambda4-benzoxathiol-7-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14203 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14931 171.6
[M+Na]+ 353.13125 182.3
[M-H]- 329.13475 176.4
[M+NH4]+ 348.17585 193.4
[M+K]+ 369.10519 178.7
[M+H-H2O]+ 313.13929 170.6
[M+HCOO]- 375.14023 178.2
[M+CH3COO]- 389.15588 206.2
[M+Na-2H]- 351.11670 176.0
[M]+ 330.14148 179.8
[M]- 330.14258 179.8
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.