CID 3069912

85462-94-8

Structural Information

Molecular Formula
C21H29NO4S
SMILES
COC1=C(C=C(C=C1)CCNCC(COC2=CSC3=C2CCCC3)O)OC
InChI
InChI=1S/C21H29NO4S/c1-24-18-8-7-15(11-19(18)25-2)9-10-22-12-16(23)13-26-20-14-27-21-6-4-3-5-17(20)21/h7-8,11,14,16,22-23H,3-6,9-10,12-13H2,1-2H3
InChIKey
HRECPUNRMGFXTM-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.18173 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18901 192.5
[M+Na]+ 414.17095 201.4
[M+NH4]+ 409.21555 199.8
[M+K]+ 430.14489 194.5
[M-H]- 390.17445 195.9
[M+Na-2H]- 412.15640 196.2
[M]+ 391.18118 195.0
[M]- 391.18228 195.0
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

No patent data available for this compound.