CID 6483314

4-(trimethyl[?]yl)oxybenzenethiol

Structural Information

Molecular Formula
C21H28O5S
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CC[C@@](O3)(OO4)C)OC5=CC=C(C=C5)S)C
InChI
InChI=1S/C21H28O5S/c1-12-4-9-17-13(2)18(22-14-5-7-15(27)8-6-14)23-19-21(17)16(12)10-11-20(3,24-19)25-26-21/h5-8,12-13,16-19,27H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21?/m1/s1
InChIKey
LINGPSROUZEEPP-CAELXTBTSA-N
Compound name
4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.16574 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17302 185.9
[M+Na]+ 415.15496 192.3
[M-H]- 391.15846 192.9
[M+NH4]+ 410.19956 199.7
[M+K]+ 431.12890 191.6
[M+H-H2O]+ 375.16300 183.0
[M+HCOO]- 437.16394 185.8
[M+CH3COO]- 451.17959 192.9
[M+Na-2H]- 413.14041 192.7
[M]+ 392.16519 188.4
[M]- 392.16629 188.4
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.