CID 3042164

2-(((1,3-benzodioxol-5-yl)ethyl)amino)-1-(5-methyl-2-thienyl)ethanol hydrochloride

Structural Information

Molecular Formula
C16H19NO3S
SMILES
CC1=CC=C(S1)C(CNCCC2=CC3=C(C=C2)OCO3)O
InChI
InChI=1S/C16H19NO3S/c1-11-2-5-16(21-11)13(18)9-17-7-6-12-3-4-14-15(8-12)20-10-19-14/h2-5,8,13,17-18H,6-7,9-10H2,1H3
InChIKey
RLVDTHKBERKYNJ-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-(5-methylthiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

305.10855 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11583 169.5
[M+Na]+ 328.09777 179.4
[M+NH4]+ 323.14237 177.8
[M+K]+ 344.07171 175.6
[M-H]- 304.10127 175.5
[M+Na-2H]- 326.08322 172.8
[M]+ 305.10800 173.0
[M]- 305.10910 173.0
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

patents stripe