CID 205139

Benzo(b)thiophene-3-methylamine, n-tert-butyl-n-(2-chloroethyl)-5-fluoro-, hydrochloride

Structural Information

Molecular Formula
C15H19ClFNS
SMILES
CC(C)(C)N(CCCl)CC1=CSC2=C1C=C(C=C2)F
InChI
InChI=1S/C15H19ClFNS/c1-15(2,3)18(7-6-16)9-11-10-19-14-5-4-12(17)8-13(11)14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKey
APWSTYNPBIBUOX-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09106 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09834 168.6
[M+Na]+ 322.08028 178.6
[M-H]- 298.08378 173.8
[M+NH4]+ 317.12488 189.4
[M+K]+ 338.05422 173.2
[M+H-H2O]+ 282.08832 162.7
[M+HCOO]- 344.08926 182.3
[M+CH3COO]- 358.10491 206.8
[M+Na-2H]- 320.06573 170.2
[M]+ 299.09051 175.8
[M]- 299.09161 175.8
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.