CID 40826

53602-61-2

Structural Information

Molecular Formula
C20H32O3S
SMILES
CCCCC(C(=O)O)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C20H32O3S/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7/h11-12,16,21H,8-10H2,1-7H3,(H,22,23)
InChIKey
CQGSORMFKDTILR-UHFFFAOYSA-N
Compound name
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

352.2072 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21448 185.7
[M+Na]+ 375.19642 190.3
[M-H]- 351.19992 186.1
[M+NH4]+ 370.24102 198.7
[M+K]+ 391.17036 186.4
[M+H-H2O]+ 335.20446 180.2
[M+HCOO]- 397.20540 194.1
[M+CH3COO]- 411.22105 212.9
[M+Na-2H]- 373.18187 182.6
[M]+ 352.20665 190.4
[M]- 352.20775 190.4
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