CID 3042160

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

Structural Information

Molecular Formula
C15H15Cl2NO3S
SMILES
C1OC2=C(O1)C=C(C=C2)CCNCC(C3=CC(=C(S3)Cl)Cl)O
InChI
InChI=1S/C15H15Cl2NO3S/c16-10-6-14(22-15(10)17)11(19)7-18-4-3-9-1-2-12-13(5-9)21-8-20-12/h1-2,5-6,11,18-19H,3-4,7-8H2
InChIKey
BTMBDCAEWZPWIS-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-(4,5-dichlorothiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.01498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02226 182.2
[M+Na]+ 382.00420 191.1
[M-H]- 358.00770 189.9
[M+NH4]+ 377.04880 198.3
[M+K]+ 397.97814 187.0
[M+H-H2O]+ 342.01224 179.0
[M+HCOO]- 404.01318 189.1
[M+CH3COO]- 418.02883 193.1
[M+Na-2H]- 379.98965 181.3
[M]+ 359.01443 189.9
[M]- 359.01553 189.9
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