CID 3070517

Brn 5112684

Structural Information

Molecular Formula
C18H25NO4S
SMILES
CC1=CC(=CS1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C18H25NO4S/c1-13-8-16(12-24-13)23-11-15(20)10-19-7-6-14-4-5-17(21-2)18(9-14)22-3/h4-5,8-9,12,15,19-20H,6-7,10-11H2,1-3H3
InChIKey
AGVKVADQGVLIRW-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methylthiophen-3-yl)oxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.15042 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15770 183.1
[M+Na]+ 374.13964 188.5
[M-H]- 350.14314 188.4
[M+NH4]+ 369.18424 197.7
[M+K]+ 390.11358 185.0
[M+H-H2O]+ 334.14768 175.5
[M+HCOO]- 396.14862 201.0
[M+CH3COO]- 410.16427 212.4
[M+Na-2H]- 372.12509 181.2
[M]+ 351.14987 190.4
[M]- 351.15097 190.4
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.