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]+ 338.14205 178.7
[M+Na]+ 360.12399 183.8
[M-H]- 336.12749 183.8
[M+NH4]+ 355.16859 193.6
[M+K]+ 376.09793 180.4
[M+H-H2O]+ 320.13203 171.1
[M+HCOO]- 382.13297 197.1
[M+CH3COO]- 396.14862 208.2
[M+Na-2H]- 358.10944 177.9
[M]+ 337.13422 185.2
[M]- 337.13532 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.