CID 3076588

131961-52-9

Structural Information

Molecular Formula
C13H21NO2S
SMILES
CN(C)CCOCC(C1=CC=C(C=C1)SC)O
InChI
InChI=1S/C13H21NO2S/c1-14(2)8-9-16-10-13(15)11-4-6-12(17-3)7-5-11/h4-7,13,15H,8-10H2,1-3H3
InChIKey
QWJCXHSHMYVKKL-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethoxy]-1-(4-methylsulfanylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.1293 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13658 159.4
[M+Na]+ 278.11852 164.5
[M-H]- 254.12202 162.6
[M+NH4]+ 273.16312 176.7
[M+K]+ 294.09246 162.4
[M+H-H2O]+ 238.12656 152.4
[M+HCOO]- 300.12750 176.6
[M+CH3COO]- 314.14315 198.8
[M+Na-2H]- 276.10397 159.7
[M]+ 255.12875 164.1
[M]- 255.12985 164.1
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.