CID 3076665

131965-03-2

Structural Information

Molecular Formula
C15H21NO2S
SMILES
CC1=CC2=C(C=C1)SC(=C2)C(COCCN(C)C)O
InChI
InChI=1S/C15H21NO2S/c1-11-4-5-14-12(8-11)9-15(19-14)13(17)10-18-7-6-16(2)3/h4-5,8-9,13,17H,6-7,10H2,1-3H3
InChIKey
VAEAIEALTUKYKY-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethoxy]-1-(5-methyl-1-benzothiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1293 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13658 165.1
[M+Na]+ 302.11852 172.7
[M-H]- 278.12202 170.0
[M+NH4]+ 297.16312 184.7
[M+K]+ 318.09246 169.8
[M+H-H2O]+ 262.12656 159.0
[M+HCOO]- 324.12750 183.9
[M+CH3COO]- 338.14315 203.0
[M+Na-2H]- 300.10397 165.8
[M]+ 279.12875 172.3
[M]- 279.12985 172.3
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.