CID 3042166

1-(4,5-dichloro-2-thienyl)-2-(((3,4,5-trimethoxyphenyl)ethyl)amino)ethanol hydrochloride

Structural Information

Molecular Formula
C17H21Cl2NO4S
SMILES
COC1=CC(=CC(=C1OC)OC)CCNCC(C2=CC(=C(S2)Cl)Cl)O
InChI
InChI=1S/C17H21Cl2NO4S/c1-22-13-6-10(7-14(23-2)16(13)24-3)4-5-20-9-12(21)15-8-11(18)17(19)25-15/h6-8,12,20-21H,4-5,9H2,1-3H3
InChIKey
FAPPLRBPVBBHCY-UHFFFAOYSA-N
Compound name
1-(4,5-dichlorothiophen-2-yl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

405.05682 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06410 189.5
[M+Na]+ 428.04604 198.0
[M-H]- 404.04954 195.3
[M+NH4]+ 423.09064 204.0
[M+K]+ 444.01998 192.1
[M+H-H2O]+ 388.05408 184.7
[M+HCOO]- 450.05502 198.3
[M+CH3COO]- 464.07067 219.5
[M+Na-2H]- 426.03149 186.0
[M]+ 405.05627 200.4
[M]- 405.05737 200.4
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

patents stripe