CID 3076001

129658-39-5

Structural Information

Molecular Formula
C20H35NO2S
SMILES
CCCCCCCSC1=C(C=C(C(=C1)O)C(CN(C)C)C(C)C)O
InChI
InChI=1S/C20H35NO2S/c1-6-7-8-9-10-11-24-20-13-18(22)16(12-19(20)23)17(15(2)3)14-21(4)5/h12-13,15,17,22-23H,6-11,14H2,1-5H3
InChIKey
GMXVDSLOWPDGPW-UHFFFAOYSA-N
Compound name
2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.23886 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.24614 189.5
[M+Na]+ 376.22808 192.3
[M-H]- 352.23158 190.5
[M+NH4]+ 371.27268 202.4
[M+K]+ 392.20202 188.4
[M+H-H2O]+ 336.23612 182.0
[M+HCOO]- 398.23706 201.6
[M+CH3COO]- 412.25271 220.4
[M+Na-2H]- 374.21353 183.5
[M]+ 353.23831 194.9
[M]- 353.23941 194.9
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.