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]+ 354.246136 189.5
[M+Na]+ 376.228078 192.3
[M-H]- 352.231584 190.5
[M+NH4]+ 371.272683 202.4
[M+K]+ 392.202018 188.4
[M+H-H2O]+ 336.236120 182.0
[M+HCOO]- 398.237061 201.6
[M+CH3COO]- 412.252711 220.4
[M+Na-2H]- 374.213526 183.5
[M]+ 353.23831142 194.9
[M]- 353.23940858 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.