CID 3059113

Brn 5111495

Structural Information

Molecular Formula
C17H23NO4S
SMILES
COC1=C(C=C(C=C1)CCNCC(COC2=CC=CS2)O)OC
InChI
InChI=1S/C17H23NO4S/c1-20-15-6-5-13(10-16(15)21-2)7-8-18-11-14(19)12-22-17-4-3-9-23-17/h3-6,9-10,14,18-19H,7-8,11-12H2,1-2H3
InChIKey
ARWPFHDKJGOJNX-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-thiophen-2-yloxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.13477 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.142046 178.7
[M+Na]+ 360.123988 183.8
[M-H]- 336.127494 183.8
[M+NH4]+ 355.168593 193.6
[M+K]+ 376.097928 180.4
[M+H-H2O]+ 320.132030 171.1
[M+HCOO]- 382.132971 197.1
[M+CH3COO]- 396.148621 208.2
[M+Na-2H]- 358.109436 177.9
[M]+ 337.13422142 185.2
[M]- 337.13531858 185.2
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.